4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine

C94H120Cl3FN24S — CID 158103877

IUPAC4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1Cl.Cc1ccc(Nc2nc(NC(C)(C)C)ncc2C)cc1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(Cl)c(F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(Cl)cc1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc2sccc2c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccccc1
InChIInChI=1S/C17H20N4S.C16H21ClN4.C16H22N4.C15H18ClFN4.C15H19ClN4.C15H20N4/c1-11-10-18-16(21-17(2,3)4)20-15(11)19-13-5-6-14-12(9-13)7-8-22-14;1-10-8-12(6-7-13(10)17)19-14-11(2)9-18-15(20-14)21-16(3,4)5;1-11-6-8-13(9-7-11)18-14-12(2)10-17-15(19-14)20-16(3,4)5;1-9-8-18-14(21-15(2,3)4)20-13(9)19-10-5-6-11(16)12(17)7-10;1-10-9-17-14(20-15(2,3)4)19-13(10)18-12-7-5-11(16)6-8-12;1-11-10-16-14(19-15(2,3)4)18-13(11)17-12-8-6-5-7-9-12/h5-10H,1-4H3,(H2,18,19,20,21);6-9H,1-5H3,(H2,18,19,20,21);6-10H,1-5H3,(H2,17,18,19,20);5-8H,1-4H3,(H2,18,19,20,21);5-9H,1-4H3,(H2,17,18,19,20);5-10H,1-4H3,(H2,16,17,18,19)
InChIKeyFPPFPSFLKLVIEB-UHFFFAOYSA-N
MW1743.59 g/mol
LogP26.36
Rot. Bonds18

About 4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine

4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 158103877) has the molecular formula C94H120Cl3FN24S and a molecular weight of 1743.59 g/mol. Its IUPAC name is 4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine
PubChem CID158103877
Molecular FormulaC94H120Cl3FN24S
Molecular Weight1743.59 g/mol
Exact Mass1740.89
IUPAC Name4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1Cl.Cc1ccc(Nc2nc(NC(C)(C)C)ncc2C)cc1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(Cl)c(F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(Cl)cc1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc2sccc2c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccccc1
InChIInChI=1S/C17H20N4S.C16H21ClN4.C16H22N4.C15H18ClFN4.C15H19ClN4.C15H20N4/c1-11-10-18-16(21-17(2,3)4)20-15(11)19-13-5-6-14-12(9-13)7-8-22-14;1-10-8-12(6-7-13(10)17)19-14-11(2)9-18-15(20-14)21-16(3,4)5;1-11-6-8-13(9-7-11)18-14-12(2)10-17-15(19-14)20-16(3,4)5;1-9-8-18-14(21-15(2,3)4)20-13(9)19-10-5-6-11(16)12(17)7-10;1-10-9-17-14(20-15(2,3)4)19-13(10)18-12-7-5-11(16)6-8-12;1-11-10-16-14(19-15(2,3)4)18-13(11)17-12-8-6-5-7-9-12/h5-10H,1-4H3,(H2,18,19,20,21);6-9H,1-5H3,(H2,18,19,20,21);6-10H,1-5H3,(H2,17,18,19,20);5-8H,1-4H3,(H2,18,19,20,21);5-9H,1-4H3,(H2,17,18,19,20);5-10H,1-4H3,(H2,16,17,18,19)
InChIKeyFPPFPSFLKLVIEB-UHFFFAOYSA-N
XLogP26.36
TPSA299.04 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001743.59
LogP ≤ 526.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Analyze 4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-Amino-5-pyrimidin-2-ylpyridin-3-yl)-1-benzothien-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 121268926
2-N-[4-(1-benzothiophen-2-yl)-3-chlorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664716
4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine
CID 157513650
4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 158000531
4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 159015326
6-[4-[(2-chlorophenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;6-[4-[(3-fluorophenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;6-[4-[(2-methylphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 160817242
4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine
CID 161074654
4-N-(1-benzothiophen-3-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine;methane
CID 161436223
4-[[4-[4-(1-Benzothiophen-3-yl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-difluorophenyl]-3-fluoropyridine-2-carbonitrile;4-[[4-[2,6-difluoro-4-(3-fluoro-4-pyridinyl)anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-difluoro-4-[2-(2-methyl-4-pyridinyl)-4-pyridinyl]anilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,3-difluoro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2,6-difluoro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
CID 164124136

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine (CID 158103877) is 4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine is Cc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1Cl.Cc1ccc(Nc2nc(NC(C)(C)C)ncc2C)cc1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(Cl)c(F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(Cl)cc1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc2sccc2c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccccc1.
What is the InChIKey of 4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is FPPFPSFLKLVIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S.C16H21ClN4.C16H22N4.C15H18ClFN4.C15H19ClN4.C15H20N4/c1-11-10-18-16(21-17(2,3)4)20-15(11)19-13-5-6-14-12(9-13)7-8-22-14;1-10-8-12(6-7-13(10)17)19-14-11(2)9-18-15(20-14)21-16(3,4)5;1-11-6-8-13(9-7-11)18-14-12(2)10-17-15(19-14)20-16(3,4)5;1-9-8-18-14(21-15(2,3)4)20-13(9)19-10-5-6-11(16)12(17)7-10;1-10-9-17-14(20-15(2,3)4)19-13(10)18-12-7-5-11(16)6-8-12;1-11-10-16-14(19-15(2,3)4)18-13(11)17-12-8-6-5-7-9-12/h5-10H,1-4H3,(H2,18,19,20,21);6-9H,1-5H3,(H2,18,19,20,21);6-10H,1-5H3,(H2,17,18,19,20);5-8H,1-4H3,(H2,18,19,20,21);5-9H,1-4H3,(H2,17,18,19,20);5-10H,1-4H3,(H2,16,17,18,19).
What are the key properties of 4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine?
4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 1743.59 g/mol, XLogP of 26.36, 18 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-benzothiophen-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-fluorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 158103877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).