2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid

C22H21ClN4O3 — CID 142959772

IUPAC2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid
SMILESCNc1nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc(C)c1CC(=O)O
InChIInChI=1S/C22H21ClN4O3/c1-13-18(12-20(28)29)21(24-2)27-19(25-13)11-14-3-9-17(10-4-14)26-22(30)15-5-7-16(23)8-6-15/h3-10H,11-12H2,1-2H3,(H,26,30)(H,28,29)(H,24,25,27)
InChIKeyVPXTYMVTQDISRE-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.95
Rot. Bonds7

About 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid

2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid (PubChem CID 142959772) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid
PubChem CID142959772
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid
SMILESCNc1nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc(C)c1CC(=O)O
InChIInChI=1S/C22H21ClN4O3/c1-13-18(12-20(28)29)21(24-2)27-19(25-13)11-14-3-9-17(10-4-14)26-22(30)15-5-7-16(23)8-6-15/h3-10H,11-12H2,1-2H3,(H,26,30)(H,28,29)(H,24,25,27)
InChIKeyVPXTYMVTQDISRE-UHFFFAOYSA-N
XLogP3.95
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid
CID 59590628
2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 58349358
2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid
CID 25235642
2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11785197
2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
CID 59622994
N-(4-chlorophenyl)-4-(methylamino)benzamide
CID 62166017
2-[2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid
CID 67108650
2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid
CID 53345923
4-(chloromethyl)-N-(4-chlorophenyl)benzamide
CID 43333316
2-[2-[(4-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 61373629
2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid
CID 66876506
N-(4-chlorophenyl)-4-(iodomethyl)benzamide
CID 147537522

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid (CID 142959772) is 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid is CNc1nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc(C)c1CC(=O)O.
What is the InChIKey of 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid?
The InChIKey is VPXTYMVTQDISRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-13-18(12-20(28)29)21(24-2)27-19(25-13)11-14-3-9-17(10-4-14)26-22(30)15-5-7-16(23)8-6-15/h3-10H,11-12H2,1-2H3,(H,26,30)(H,28,29)(H,24,25,27).
What are the key properties of 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid?
2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid has a molecular weight of 424.89 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 142959772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).