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

C18H20ClN3O4 — CID 108799277

IUPACmethyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C18H20ClN3O4/c1-10(2)8-14(18(25)26-3)21-16(23)13-9-20-15(22-17(13)24)11-4-6-12(19)7-5-11/h4-7,9-10,14H,8H2,1-3H3,(H,21,23)(H,20,22,24)
InChIKeyKZNLKQRJUQJCED-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.41
Rot. Bonds6

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

methyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate (PubChem CID 108799277) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is methyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate
PubChem CID108799277
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Namemethyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C18H20ClN3O4/c1-10(2)8-14(18(25)26-3)21-16(23)13-9-20-15(22-17(13)24)11-4-6-12(19)7-5-11/h4-7,9-10,14H,8H2,1-3H3,(H,21,23)(H,20,22,24)
InChIKeyKZNLKQRJUQJCED-UHFFFAOYSA-N
XLogP2.41
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid
CID 108799274
N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108786185
N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 70723183
2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide
CID 92648829
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
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108799334
methyl (2R)-2-[(6-chloropyridine-3-carbonyl)amino]-4-methylpentanoate
CID 51681559
2-(4-chlorophenyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-5-carboxamide
CID 108799261
2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108799350
2-(4-chlorophenyl)-6-oxo-N-(pyridin-3-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 108786175
N-(2-chloro-4,6-dimethylphenyl)-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108786335

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate (CID 108799277) is methyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of methyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate?
The InChIKey is KZNLKQRJUQJCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-10(2)8-14(18(25)26-3)21-16(23)13-9-20-15(22-17(13)24)11-4-6-12(19)7-5-11/h4-7,9-10,14H,8H2,1-3H3,(H,21,23)(H,20,22,24).
What are the key properties of methyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate?
methyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate has a molecular weight of 377.83 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 108799277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).