3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid

C21H19N3O5 — CID 136834562

IUPAC3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid
SMILESCOc1ccc(Cc2nc(C(=O)NCc3cccc(C(=O)O)c3)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H19N3O5/c1-29-16-7-5-13(6-8-16)10-18-23-17(11-19(25)24-18)20(26)22-12-14-3-2-4-15(9-14)21(27)28/h2-9,11H,10,12H2,1H3,(H,22,26)(H,27,28)(H,23,24,25)
InChIKeyQTDXASXRACIYGE-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.00
Rot. Bonds7

About 3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid

3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 136834562) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid
PubChem CID136834562
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid
SMILESCOc1ccc(Cc2nc(C(=O)NCc3cccc(C(=O)O)c3)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H19N3O5/c1-29-16-7-5-13(6-8-16)10-18-23-17(11-19(25)24-18)20(26)22-12-14-3-2-4-15(9-14)21(27)28/h2-9,11H,10,12H2,1H3,(H,22,26)(H,27,28)(H,23,24,25)
InChIKeyQTDXASXRACIYGE-UHFFFAOYSA-N
XLogP2.00
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834550
N-decyl-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705608
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136782588
N-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834452
N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834390
N-(3-chloro-4-methylphenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705475
2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid
CID 136705602
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-(5-chloro-2-phenoxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705667
2-methyl-6-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-4-carboxamide
CID 144874262
3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid
CID 108767636

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid (CID 136834562) is 3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid is COc1ccc(Cc2nc(C(=O)NCc3cccc(C(=O)O)c3)cc(=O)[nH]2)cc1.
What is the InChIKey of 3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is QTDXASXRACIYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-29-16-7-5-13(6-8-16)10-18-23-17(11-19(25)24-18)20(26)22-12-14-3-2-4-15(9-14)21(27)28/h2-9,11H,10,12H2,1H3,(H,22,26)(H,27,28)(H,23,24,25).
What are the key properties of 3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 393.40 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 136834562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).