2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid

C18H19N3O7 — CID 136705602

IUPAC2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid
SMILESCOc1ccc(Cc2nc(C(=O)NC(CCC(=O)O)C(=O)O)cc(=O)[nH]2)cc1
InChIInChI=1S/C18H19N3O7/c1-28-11-4-2-10(3-5-11)8-14-19-13(9-15(22)21-14)17(25)20-12(18(26)27)6-7-16(23)24/h2-5,9,12H,6-8H2,1H3,(H,20,25)(H,23,24)(H,26,27)(H,19,21,22)
InChIKeyRAWKFXXGPVBCAA-UHFFFAOYSA-N
MW389.36 g/mol
LogP0.42
Rot. Bonds9

About 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid

2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid (PubChem CID 136705602) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid
PubChem CID136705602
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid
SMILESCOc1ccc(Cc2nc(C(=O)NC(CCC(=O)O)C(=O)O)cc(=O)[nH]2)cc1
InChIInChI=1S/C18H19N3O7/c1-28-11-4-2-10(3-5-11)8-14-19-13(9-15(22)21-14)17(25)20-12(18(26)27)6-7-16(23)24/h2-5,9,12H,6-8H2,1H3,(H,20,25)(H,23,24)(H,26,27)(H,19,21,22)
InChIKeyRAWKFXXGPVBCAA-UHFFFAOYSA-N
XLogP0.42
TPSA158.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834390
N-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834550
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834508
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 136983071
N-decyl-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705608
3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 136834562
N-(2,5-difluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834413
N-(3-chloro-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834395
N-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834452
2-[[2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanedioic acid
CID 84555720
N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126254

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid (CID 136705602) is 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid is COc1ccc(Cc2nc(C(=O)NC(CCC(=O)O)C(=O)O)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid?
The InChIKey is RAWKFXXGPVBCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-28-11-4-2-10(3-5-11)8-14-19-13(9-15(22)21-14)17(25)20-12(18(26)27)6-7-16(23)24/h2-5,9,12H,6-8H2,1H3,(H,20,25)(H,23,24)(H,26,27)(H,19,21,22).
What are the key properties of 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid?
2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid has a molecular weight of 389.36 g/mol, XLogP of 0.42, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 136705602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).