4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine

C93H117Cl2F2N25O3S — CID 159059942

IUPAC4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1F.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(Cl)c(F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(Cl)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc2c1OCO2.Cc1cnc(NC(C)(C)C)nc1Nc1cccnc1.Cc1cnc(NC(C)(C)C)nc1Nc1csc2ccccc12
InChIInChI=1S/C17H20N4S.C16H21FN4O.C16H20N4O2.C15H18ClFN4.C15H19ClN4.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;1-10-9-18-15(21-16(2,3)4)20-14(10)19-11-6-7-12(17)13(8-11)22-5;1-10-8-17-15(20-16(2,3)4)19-14(10)18-11-6-5-7-12-13(11)22-9-21-12;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;1-10-8-16-13(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);5-8H,9H2,1-4H3,(H2,17,18,19,20);5-8H,1-4H3,(H2,18,19,20,21);5-9H,1-4H3,(H2,17,18,19,20);5-9H,1-4H3,(H2,16,17,18,19)
InChIKeyJYIJTOAESOTEGP-UHFFFAOYSA-N
MW1774.10 g/mol
LogP24.37
Rot. Bonds19

About 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine (PubChem CID 159059942) has the molecular formula C93H117Cl2F2N25O3S and a molecular weight of 1774.10 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine
PubChem CID159059942
Molecular FormulaC93H117Cl2F2N25O3S
Molecular Weight1774.10 g/mol
Exact Mass1771.88
IUPAC Name4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1F.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(Cl)c(F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(Cl)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc2c1OCO2.Cc1cnc(NC(C)(C)C)nc1Nc1cccnc1.Cc1cnc(NC(C)(C)C)nc1Nc1csc2ccccc12
InChIInChI=1S/C17H20N4S.C16H21FN4O.C16H20N4O2.C15H18ClFN4.C15H19ClN4.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;1-10-9-18-15(21-16(2,3)4)20-14(10)19-11-6-7-12(17)13(8-11)22-5;1-10-8-17-15(20-16(2,3)4)19-14(10)18-11-6-5-7-12-13(11)22-9-21-12;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;1-10-8-16-13(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);5-8H,9H2,1-4H3,(H2,17,18,19,20);5-8H,1-4H3,(H2,18,19,20,21);5-9H,1-4H3,(H2,17,18,19,20);5-9H,1-4H3,(H2,16,17,18,19)
InChIKeyJYIJTOAESOTEGP-UHFFFAOYSA-N
XLogP24.37
TPSA339.62 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001774.10
LogP ≤ 524.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-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-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine (CID 159059942) is 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-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-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine is COc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1F.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(Cl)c(F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(Cl)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc2c1OCO2.Cc1cnc(NC(C)(C)C)nc1Nc1cccnc1.Cc1cnc(NC(C)(C)C)nc1Nc1csc2ccccc12.
What is the InChIKey of 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine?
The InChIKey is JYIJTOAESOTEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S.C16H21FN4O.C16H20N4O2.C15H18ClFN4.C15H19ClN4.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;1-10-9-18-15(21-16(2,3)4)20-14(10)19-11-6-7-12(17)13(8-11)22-5;1-10-8-17-15(20-16(2,3)4)19-14(10)18-11-6-5-7-12-13(11)22-9-21-12;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;1-10-8-16-13(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);5-8H,9H2,1-4H3,(H2,17,18,19,20);5-8H,1-4H3,(H2,18,19,20,21);5-9H,1-4H3,(H2,17,18,19,20);5-9H,1-4H3,(H2,16,17,18,19).
What are the key properties of 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine has a molecular weight of 1774.10 g/mol, XLogP of 24.37, 19 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-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-(3-chlorophenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-pyridin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 159059942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).