2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid

C22H27N3O4 — CID 137160874

IUPAC2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)CC3(CC(=O)O)CCCCC3)c2)n1
InChIInChI=1S/C22H27N3O4/c1-2-16-12-18(26)25-21(24-16)15-7-6-8-17(11-15)23-19(27)13-22(14-20(28)29)9-4-3-5-10-22/h6-8,11-12H,2-5,9-10,13-14H2,1H3,(H,23,27)(H,28,29)(H,24,25,26)
InChIKeyGWUVXSAUVUBRLA-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.75
Rot. Bonds7

About 2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 137160874) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID137160874
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)CC3(CC(=O)O)CCCCC3)c2)n1
InChIInChI=1S/C22H27N3O4/c1-2-16-12-18(26)25-21(24-16)15-7-6-8-17(11-15)23-19(27)13-22(14-20(28)29)9-4-3-5-10-22/h6-8,11-12H,2-5,9-10,13-14H2,1H3,(H,23,27)(H,28,29)(H,24,25,26)
InChIKeyGWUVXSAUVUBRLA-UHFFFAOYSA-N
XLogP3.75
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 137094564
2-chloro-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide
CID 146083065
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 137028897
4-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methoxybutanamide
CID 137045988
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 155946122
(3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide
CID 137125165
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 137028921
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 137094562
(2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride
CID 137050019
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide
CID 136963161
(2S)-2-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 137028911
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-pyrazol-1-ylpiperidine-4-carboxamide
CID 137095489

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid (CID 137160874) is 2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid is CCc1cc(=O)[nH]c(-c2cccc(NC(=O)CC3(CC(=O)O)CCCCC3)c2)n1.
What is the InChIKey of 2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is GWUVXSAUVUBRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-2-16-12-18(26)25-21(24-16)15-7-6-8-17(11-15)23-19(27)13-22(14-20(28)29)9-4-3-5-10-22/h6-8,11-12H,2-5,9-10,13-14H2,1H3,(H,23,27)(H,28,29)(H,24,25,26).
What are the key properties of 2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 397.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 137160874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).