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

C108H139Cl3FN29S — CID 161074654

IUPAC4-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
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)nc1Nc1cccc(Cl)c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccccc1.Cc1cnc(NC(C)(C)C)nc1Nc1cccnc1.Cc1cnc(NC(C)(C)C)nc1Nc1csc2ccccc12
InChIInChI=1S/C17H20N4S.C16H21ClN4.C16H22N4.C15H18ClFN4.C15H19ClN4.C15H20N4.C14H19N5/c1-11-9-18-16(21-17(2,3)4)20-15(11)19-13-10-22-14-8-6-5-7-12(13)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)18-12-7-5-6-11(16)8-12;1-11-10-16-14(19-15(2,3)4)18-13(11)17-12-8-6-5-7-9-12;1-10-8-16-13(19-14(2,3)4)18-12(10)17-11-6-5-7-15-9-11/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);5-9H,1-4H3,(H2,16,17,18,19)
InChIKeyUFCKJNQYLNKBQC-UHFFFAOYSA-N
MW2000.93 g/mol
LogP29.50
Rot. Bonds21

About 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

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 (PubChem CID 161074654) has the molecular formula C108H139Cl3FN29S and a molecular weight of 2000.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID161074654
Molecular FormulaC108H139Cl3FN29S
Molecular Weight2000.93 g/mol
Exact Mass1998.05
IUPAC Name4-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
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)nc1Nc1cccc(Cl)c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccccc1.Cc1cnc(NC(C)(C)C)nc1Nc1cccnc1.Cc1cnc(NC(C)(C)C)nc1Nc1csc2ccccc12
InChIInChI=1S/C17H20N4S.C16H21ClN4.C16H22N4.C15H18ClFN4.C15H19ClN4.C15H20N4.C14H19N5/c1-11-9-18-16(21-17(2,3)4)20-15(11)19-13-10-22-14-8-6-5-7-12(13)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)18-12-7-5-6-11(16)8-12;1-11-10-16-14(19-15(2,3)4)18-13(11)17-12-8-6-5-7-9-12;1-10-8-16-13(19-14(2,3)4)18-12(10)17-11-6-5-7-15-9-11/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);5-9H,1-4H3,(H2,16,17,18,19)
InChIKeyUFCKJNQYLNKBQC-UHFFFAOYSA-N
XLogP29.50
TPSA361.77 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms142
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002000.93
LogP ≤ 529.50
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)nc1Nc1cccc(Cl)c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccccc1.Cc1cnc(NC(C)(C)C)nc1Nc1cccnc1.Cc1cnc(NC(C)(C)C)nc1Nc1csc2ccccc12.
What is the InChIKey of 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?
The InChIKey is UFCKJNQYLNKBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S.C16H21ClN4.C16H22N4.C15H18ClFN4.C15H19ClN4.C15H20N4.C14H19N5/c1-11-9-18-16(21-17(2,3)4)20-15(11)19-13-10-22-14-8-6-5-7-12(13)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)18-12-7-5-6-11(16)8-12;1-11-10-16-14(19-15(2,3)4)18-13(11)17-12-8-6-5-7-9-12;1-10-8-16-13(19-14(2,3)4)18-12(10)17-11-6-5-7-15-9-11/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);5-9H,1-4H3,(H2,16,17,18,19).
What are the key properties of 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?
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 has a molecular weight of 2000.93 g/mol, XLogP of 29.50, 21 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161074654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).