2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid

C16H16ClN3O4 — CID 108799274

IUPAC2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O)C(=O)O
InChIInChI=1S/C16H16ClN3O4/c1-3-16(2,15(23)24)20-14(22)11-8-18-12(19-13(11)21)9-4-6-10(17)7-5-9/h4-8H,3H2,1-2H3,(H,20,22)(H,23,24)(H,18,19,21)
InChIKeyQVGYIJYLXHZWOO-UHFFFAOYSA-N
MW349.77 g/mol
LogP2.07
Rot. Bonds5

About 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid

2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid (PubChem CID 108799274) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid
PubChem CID108799274
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O)C(=O)O
InChIInChI=1S/C16H16ClN3O4/c1-3-16(2,15(23)24)20-14(22)11-8-18-12(19-13(11)21)9-4-6-10(17)7-5-9/h4-8H,3H2,1-2H3,(H,20,22)(H,23,24)(H,18,19,21)
InChIKeyQVGYIJYLXHZWOO-UHFFFAOYSA-N
XLogP2.07
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate
CID 108799277
2-[(5-chloropyridine-2-carbonyl)amino]-2-methylbutanoic acid
CID 79793461
2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108799350
N-(3-butoxypropyl)-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108786174
2-(4-chlorophenyl)-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108799405
4-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-3-hydroxybenzoic acid
CID 108799385
2-(4-chlorophenyl)-6-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-pyrimidine-5-carboxamide
CID 108799351
2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 79792917
2-(4-chlorophenyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-5-carboxamide
CID 108799261
N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108786185
2-(4-chlorophenyl)-N-(2,3-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108786151
2-(4-chlorophenyl)-6-oxo-N-(pyridin-3-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 108786175

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid (CID 108799274) is 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid?
The InChIKey is QVGYIJYLXHZWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-3-16(2,15(23)24)20-14(22)11-8-18-12(19-13(11)21)9-4-6-10(17)7-5-9/h4-8H,3H2,1-2H3,(H,20,22)(H,23,24)(H,18,19,21).
What are the key properties of 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid?
2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid has a molecular weight of 349.77 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 108799274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).