4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;4-(2-amino-6-ethylpyrimidin-4-yl)benzonitrile;1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]propan-2-one;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine

C78H80ClFN20O3 — CID 172980563

About 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;4-(2-amino-6-ethylpyrimidin-4-yl)benzonitrile;1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]propan-2-one;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine

4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;4-(2-amino-6-ethylpyrimidin-4-yl)benzonitrile;1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]propan-2-one;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 172980563) has the molecular formula C78H80ClFN20O3 and a molecular weight of 1400.09 g/mol. Its IUPAC name is 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;4-(2-amino-6-ethylpyrimidin-4-yl)benzonitrile;1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]propan-2-one;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;4-(2-amino-6-ethylpyrimidin-4-yl)benzonitrile;1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]propan-2-one;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine
• PubChem CID: 172980563
• Molecular Formula: C78H80ClFN20O3
• Molecular Weight: 1400.09 g/mol
• Exact Mass: 1398.64
• IUPAC Name: 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;4-(2-amino-6-ethylpyrimidin-4-yl)benzonitrile;1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]propan-2-one;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine
• SMILES: CCc1cc(-c2ccc(C#N)cc2)nc(N)n1.CCc1cc(-c2ccc(CC(C)=O)cc2)nc(N)n1.CCc1cc(-c2ccc(OC)nc2)nc(N)n1.CNc1cc(-c2ccc(-c3ccccc3)cc2F)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(/C(N)=N/O)cc2)nc(N)n1
• InChI: InChI=1S/C21H22ClN5O.C17H15FN4.C15H17N3O.C13H12N4.C12H14N4O/c1-13-17(6-3-7-18(13)22)19-12-16(25-21(24)26-19)5-2-4-14-8-10-15(11-9-14)20(23)27-28;1-20-16-10-15(21-17(19)22-16)13-8-7-12(9-14(13)18)11-5-3-2-4-6-11;1-3-13-9-14(18-15(16)17-13)12-6-4-11(5-7-12)8-10(2)19;1-2-11-7-12(17-13(15)16-11)10-5-3-9(8-14)4-6-10;1-3-9-6-10(16-12(13)15-9)8-4-5-11(17-2)14-7-8/h3,6-12,28H,2,4-5H2,1H3,(H2,23,27)(H2,24,25,26);2-10H,1H3,(H3,19,20,21,22);4-7,9H,3,8H2,1-2H3,(H2,16,17,18);3-7H,2H2,1H3,(H2,15,16,17);4-7H,3H2,1-2H3,(H2,13,15,16)
• InChIKey: LGXKVMVUZUCJTR-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 392.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1400.09
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;4-(2-amino-6-ethylpyrimidin-4-yl)benzonitrile;1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]propan-2-one;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine?

The IUPAC name of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;4-(2-amino-6-ethylpyrimidin-4-yl)benzonitrile;1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]propan-2-one;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine (CID 172980563) is 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;4-(2-amino-6-ethylpyrimidin-4-yl)benzonitrile;1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]propan-2-one;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine.

What is the SMILES notation for 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;4-(2-amino-6-ethylpyrimidin-4-yl)benzonitrile;1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]propan-2-one;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine?

The canonical SMILES for 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;4-(2-amino-6-ethylpyrimidin-4-yl)benzonitrile;1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]propan-2-one;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine is CCc1cc(-c2ccc(C#N)cc2)nc(N)n1.CCc1cc(-c2ccc(CC(C)=O)cc2)nc(N)n1.CCc1cc(-c2ccc(OC)nc2)nc(N)n1.CNc1cc(-c2ccc(-c3ccccc3)cc2F)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(/C(N)=N/O)cc2)nc(N)n1.

What is the InChIKey of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;4-(2-amino-6-ethylpyrimidin-4-yl)benzonitrile;1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]propan-2-one;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine?

The InChIKey is LGXKVMVUZUCJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O.C17H15FN4.C15H17N3O.C13H12N4.C12H14N4O/c1-13-17(6-3-7-18(13)22)19-12-16(25-21(24)26-19)5-2-4-14-8-10-15(11-9-14)20(23)27-28;1-20-16-10-15(21-17(19)22-16)13-8-7-12(9-14(13)18)11-5-3-2-4-6-11;1-3-13-9-14(18-15(16)17-13)12-6-4-11(5-7-12)8-10(2)19;1-2-11-7-12(17-13(15)16-11)10-5-3-9(8-14)4-6-10;1-3-9-6-10(16-12(13)15-9)8-4-5-11(17-2)14-7-8/h3,6-12,28H,2,4-5H2,1H3,(H2,23,27)(H2,24,25,26);2-10H,1H3,(H3,19,20,21,22);4-7,9H,3,8H2,1-2H3,(H2,16,17,18);3-7H,2H2,1H3,(H2,15,16,17);4-7H,3H2,1-2H3,(H2,13,15,16).

What are the key properties of 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;4-(2-amino-6-ethylpyrimidin-4-yl)benzonitrile;1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]propan-2-one;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine?

4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;4-(2-amino-6-ethylpyrimidin-4-yl)benzonitrile;1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]propan-2-one;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 1400.09 g/mol, XLogP of 13.80, 18 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N'-hydroxybenzenecarboximidamide;4-(2-amino-6-ethylpyrimidin-4-yl)benzonitrile;1-[4-(2-amino-6-ethylpyrimidin-4-yl)phenyl]propan-2-one;4-ethyl-6-(6-methoxy-3-pyridinyl)pyrimidin-2-amine;6-(2-fluoro-4-phenylphenyl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 172980563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).