4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine

C83H85ClFN26O2+ — CID 158782410

IUPAC4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1cc(-c2ccc(Cl)cc2)nc(N)n1.C=CCNc1cc(-c2ccc(OC)cc2)nc(N)n1.CCc1cc(-c2ccc(OC)nc2)nc(N)n1.CCc1cc(-c2cccc3ncccc23)nc(N)[n+]1N.CNc1cc(-c2ccc(-c3ccccc3)cc2F)nc(N)n1.CNc1cc(-c2ccc(C#N)cc2)nc(N)n1
InChIInChI=1S/C17H15FN4.C15H15N5.C14H16N4O.C13H13ClN4.C12H11N5.C12H14N4O/c1-20-16-10-15(21-17(19)22-16)13-8-7-12(9-14(13)18)11-5-3-2-4-6-11;1-2-10-9-14(19-15(16)20(10)17)12-5-3-7-13-11(12)6-4-8-18-13;1-3-8-16-13-9-12(17-14(15)18-13)10-4-6-11(19-2)7-5-10;1-2-7-16-12-8-11(17-13(15)18-12)9-3-5-10(14)6-4-9;1-15-11-6-10(16-12(14)17-11)9-4-2-8(7-13)3-5-9;1-3-9-6-10(16-12(13)15-9)8-4-5-11(17-2)14-7-8/h2-10H,1H3,(H3,19,20,21,22);3-9,16H,2,17H2,1H3;3-7,9H,1,8H2,2H3,(H3,15,16,17,18);2-6,8H,1,7H2,(H3,15,16,17,18);2-6H,1H3,(H3,14,15,16,17);4-7H,3H2,1-2H3,(H2,13,15,16)/p+1
InChIKeyTWVHNYGWCBSYIM-UHFFFAOYSA-O
MW1533.22 g/mol
LogP13.66
Rot. Bonds19

About 4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine

4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 158782410) has the molecular formula C83H85ClFN26O2+ and a molecular weight of 1533.22 g/mol. Its IUPAC name is 4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID158782410
Molecular FormulaC83H85ClFN26O2+
Molecular Weight1533.22 g/mol
Exact Mass1531.70
IUPAC Name4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1cc(-c2ccc(Cl)cc2)nc(N)n1.C=CCNc1cc(-c2ccc(OC)cc2)nc(N)n1.CCc1cc(-c2ccc(OC)nc2)nc(N)n1.CCc1cc(-c2cccc3ncccc23)nc(N)[n+]1N.CNc1cc(-c2ccc(-c3ccccc3)cc2F)nc(N)n1.CNc1cc(-c2ccc(C#N)cc2)nc(N)n1
InChIInChI=1S/C17H15FN4.C15H15N5.C14H16N4O.C13H13ClN4.C12H11N5.C12H14N4O/c1-20-16-10-15(21-17(19)22-16)13-8-7-12(9-14(13)18)11-5-3-2-4-6-11;1-2-10-9-14(19-15(16)20(10)17)12-5-3-7-13-11(12)6-4-8-18-13;1-3-8-16-13-9-12(17-14(15)18-13)10-4-6-11(19-2)7-5-10;1-2-7-16-12-8-11(17-13(15)18-12)9-3-5-10(14)6-4-9;1-15-11-6-10(16-12(14)17-11)9-4-2-8(7-13)3-5-9;1-3-9-6-10(16-12(13)15-9)8-4-5-11(17-2)14-7-8/h2-10H,1H3,(H3,19,20,21,22);3-9,16H,2,17H2,1H3;3-7,9H,1,8H2,2H3,(H3,15,16,17,18);2-6,8H,1,7H2,(H3,15,16,17,18);2-6H,1H3,(H3,14,15,16,17);4-7H,3H2,1-2H3,(H2,13,15,16)/p+1
InChIKeyTWVHNYGWCBSYIM-UHFFFAOYSA-O
XLogP13.66
TPSA443.96 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001533.22
LogP ≤ 513.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine (CID 158782410) is 4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1cc(-c2ccc(Cl)cc2)nc(N)n1.C=CCNc1cc(-c2ccc(OC)cc2)nc(N)n1.CCc1cc(-c2ccc(OC)nc2)nc(N)n1.CCc1cc(-c2cccc3ncccc23)nc(N)[n+]1N.CNc1cc(-c2ccc(-c3ccccc3)cc2F)nc(N)n1.CNc1cc(-c2ccc(C#N)cc2)nc(N)n1.
What is the InChIKey of 4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is TWVHNYGWCBSYIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15FN4.C15H15N5.C14H16N4O.C13H13ClN4.C12H11N5.C12H14N4O/c1-20-16-10-15(21-17(19)22-16)13-8-7-12(9-14(13)18)11-5-3-2-4-6-11;1-2-10-9-14(19-15(16)20(10)17)12-5-3-7-13-11(12)6-4-8-18-13;1-3-8-16-13-9-12(17-14(15)18-13)10-4-6-11(19-2)7-5-10;1-2-7-16-12-8-11(17-13(15)18-12)9-3-5-10(14)6-4-9;1-15-11-6-10(16-12(14)17-11)9-4-2-8(7-13)3-5-9;1-3-9-6-10(16-12(13)15-9)8-4-5-11(17-2)14-7-8/h2-10H,1H3,(H3,19,20,21,22);3-9,16H,2,17H2,1H3;3-7,9H,1,8H2,2H3,(H3,15,16,17,18);2-6,8H,1,7H2,(H3,15,16,17,18);2-6H,1H3,(H3,14,15,16,17);4-7H,3H2,1-2H3,(H2,13,15,16)/p+1.
What are the key properties of 4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 1533.22 g/mol, XLogP of 13.66, 19 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(methylamino)pyrimidin-4-yl]benzonitrile;6-(4-chlorophenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-ethyl-4-quinolin-5-ylpyrimidin-1-ium-1,2-diamine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine;6-(4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 158782410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).