2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid

C16H16ClN3O5 — CID 120977793

IUPAC2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1c[nH]c(=O)n(C)c1=O)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O5/c1-3-16(14(23)24,9-4-6-10(17)7-5-9)19-12(21)11-8-18-15(25)20(2)13(11)22/h4-8H,3H2,1-2H3,(H,18,25)(H,19,21)(H,23,24)
InChIKeyUTCMGTNSEQTVBO-UHFFFAOYSA-N
MW365.77 g/mol
LogP0.85
Rot. Bonds5

About 2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid

2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (PubChem CID 120977793) has the molecular formula C16H16ClN3O5 and a molecular weight of 365.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
PubChem CID120977793
Molecular FormulaC16H16ClN3O5
Molecular Weight365.77 g/mol
Exact Mass365.08
IUPAC Name2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1c[nH]c(=O)n(C)c1=O)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O5/c1-3-16(14(23)24,9-4-6-10(17)7-5-9)19-12(21)11-8-18-15(25)20(2)13(11)22/h4-8H,3H2,1-2H3,(H,18,25)(H,19,21)(H,23,24)
InChIKeyUTCMGTNSEQTVBO-UHFFFAOYSA-N
XLogP0.85
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
CID 120977741
2-(4-chlorophenyl)-2-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid
CID 120977808
2-(4-chlorophenyl)-2-[(1-propylpyrazole-4-carbonyl)amino]butanoic acid
CID 120977736
2-(4-chlorophenyl)-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
CID 120977802
2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid
CID 120977921
N-(2,5-dichlorophenyl)-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121025290
2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 120977685
N,3-dimethyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 130708433
2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid
CID 136556361
2-(4-chlorophenyl)-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoic acid
CID 120977684
3-methyl-2,4-dioxo-N-[(1R)-1-phenylethyl]-1H-pyrimidine-5-carboxamide
CID 95366506
(2S)-3-methyl-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 119360480

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (CID 120977793) is 2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid is CCC(NC(=O)c1c[nH]c(=O)n(C)c1=O)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
The InChIKey is UTCMGTNSEQTVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5/c1-3-16(14(23)24,9-4-6-10(17)7-5-9)19-12(21)11-8-18-15(25)20(2)13(11)22/h4-8H,3H2,1-2H3,(H,18,25)(H,19,21)(H,23,24).
What are the key properties of 2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid has a molecular weight of 365.77 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120977793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).