2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine

C53H53ClF2N12 — CID 142902219

IUPAC2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine
SMILESCC.CC.Cc1cccc(-c2ncc(C)c(Nc3ccncc3)n2)c1.Cc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1.Cc1cnc(-c2ccccc2F)nc1Nc1ccncc1
InChIInChI=1S/C17H16N4.C16H12ClFN4.C16H13FN4.2C2H6/c1-12-4-3-5-14(10-12)17-19-11-13(2)16(21-17)20-15-6-8-18-9-7-15;1-10-9-20-16(13-8-11(17)2-3-14(13)18)22-15(10)21-12-4-6-19-7-5-12;1-11-10-19-16(13-4-2-3-5-14(13)17)21-15(11)20-12-6-8-18-9-7-12;2*1-2/h3-11H,1-2H3,(H,18,19,20,21);2-9H,1H3,(H,19,20,21,22);2-10H,1H3,(H,18,19,20,21);2*1-2H3
InChIKeyJTKSYWVUCDIFAK-UHFFFAOYSA-N
MW931.54 g/mol
LogP14.06
Rot. Bonds9

About 2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine

2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 142902219) has the molecular formula C53H53ClF2N12 and a molecular weight of 931.54 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID142902219
Molecular FormulaC53H53ClF2N12
Molecular Weight931.54 g/mol
Exact Mass930.42
IUPAC Name2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine
SMILESCC.CC.Cc1cccc(-c2ncc(C)c(Nc3ccncc3)n2)c1.Cc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1.Cc1cnc(-c2ccccc2F)nc1Nc1ccncc1
InChIInChI=1S/C17H16N4.C16H12ClFN4.C16H13FN4.2C2H6/c1-12-4-3-5-14(10-12)17-19-11-13(2)16(21-17)20-15-6-8-18-9-7-15;1-10-9-20-16(13-8-11(17)2-3-14(13)18)22-15(10)21-12-4-6-19-7-5-12;1-11-10-19-16(13-4-2-3-5-14(13)17)21-15(11)20-12-6-8-18-9-7-12;2*1-2/h3-11H,1-2H3,(H,18,19,20,21);2-9H,1H3,(H,19,20,21,22);2-10H,1H3,(H,18,19,20,21);2*1-2H3
InChIKeyJTKSYWVUCDIFAK-UHFFFAOYSA-N
XLogP14.06
TPSA152.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.54
LogP ≤ 514.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine (CID 142902219) is 2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine is CC.CC.Cc1cccc(-c2ncc(C)c(Nc3ccncc3)n2)c1.Cc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1.Cc1cnc(-c2ccccc2F)nc1Nc1ccncc1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is JTKSYWVUCDIFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4.C16H12ClFN4.C16H13FN4.2C2H6/c1-12-4-3-5-14(10-12)17-19-11-13(2)16(21-17)20-15-6-8-18-9-7-15;1-10-9-20-16(13-8-11(17)2-3-14(13)18)22-15(10)21-12-4-6-19-7-5-12;1-11-10-19-16(13-4-2-3-5-14(13)17)21-15(11)20-12-6-8-18-9-7-12;2*1-2/h3-11H,1-2H3,(H,18,19,20,21);2-9H,1H3,(H,19,20,21,22);2-10H,1H3,(H,18,19,20,21);2*1-2H3.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine?
2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 931.54 g/mol, XLogP of 14.06, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;ethane;2-(2-fluorophenyl)-5-methyl-N-pyridin-4-ylpyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 142902219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).