benzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid

C23H24N4O6 — CID 145057831

IUPACbenzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(CNC(=O)c2cnc(C(=O)NCCC(=O)O)[nH]c2=O)cc1.c1ccccc1
InChIInChI=1S/C17H18N4O6.C6H6/c1-27-11-4-2-10(3-5-11)8-20-15(24)12-9-19-14(21-16(12)25)17(26)18-7-6-13(22)23;1-2-4-6-5-3-1/h2-5,9H,6-8H2,1H3,(H,18,26)(H,20,24)(H,22,23)(H,19,21,25);1-6H
InChIKeyGAHPJXRVXUOYHA-UHFFFAOYSA-N
MW452.47 g/mol
LogP1.60
Rot. Bonds8

About benzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid

benzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid (PubChem CID 145057831) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is benzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Namebenzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
PubChem CID145057831
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC Namebenzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(CNC(=O)c2cnc(C(=O)NCCC(=O)O)[nH]c2=O)cc1.c1ccccc1
InChIInChI=1S/C17H18N4O6.C6H6/c1-27-11-4-2-10(3-5-11)8-20-15(24)12-9-19-14(21-16(12)25)17(26)18-7-6-13(22)23;1-2-4-6-5-3-1/h2-5,9H,6-8H2,1H3,(H,18,26)(H,20,24)(H,22,23)(H,19,21,25);1-6H
InChIKeyGAHPJXRVXUOYHA-UHFFFAOYSA-N
XLogP1.60
TPSA150.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 121272870
N-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 110851663
3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 121272853
N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135638515
5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide
CID 129057687
2-[(4-methoxyphenyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 19154817
4-[4-[[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247079
2-[[2-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidine-5-carbonyl]amino]acetic acid
CID 158332076
N-[(4-methoxyphenyl)methyl]-6-methyl-4-(methylamino)pyridine-3-carboxamide
CID 81239365
2-acetamido-N-[(4-methoxyphenyl)methyl]benzamide
CID 3350357
3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 121272844
3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135719550

Frequently Asked Questions

What is the IUPAC name of benzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of benzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid (CID 145057831) is benzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for benzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for benzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid is COc1ccc(CNC(=O)c2cnc(C(=O)NCCC(=O)O)[nH]c2=O)cc1.c1ccccc1.
What is the InChIKey of benzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The InChIKey is GAHPJXRVXUOYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6.C6H6/c1-27-11-4-2-10(3-5-11)8-20-15(24)12-9-19-14(21-16(12)25)17(26)18-7-6-13(22)23;1-2-4-6-5-3-1/h2-5,9H,6-8H2,1H3,(H,18,26)(H,20,24)(H,22,23)(H,19,21,25);1-6H.
What are the key properties of benzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
benzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid has a molecular weight of 452.47 g/mol, XLogP of 1.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 145057831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).