2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid

C27H28ClN3O5 — CID 91297682

IUPAC2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESCCOC(=O)C(C)CC(CCc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1nccc(C(=O)O)n1
InChIInChI=1S/C27H28ClN3O5/c1-3-36-27(35)17(2)15-22(30-25(32)24-29-14-13-23(31-24)26(33)34)12-9-18-7-10-19(11-8-18)20-5-4-6-21(28)16-20/h4-8,10-11,13-14,16-17,22H,3,9,12,15H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyAFFCFABJQULEMP-UHFFFAOYSA-N
MW509.99 g/mol
LogP4.82
Rot. Bonds11

About 2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid

2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 91297682) has the molecular formula C27H28ClN3O5 and a molecular weight of 509.99 g/mol. Its IUPAC name is 2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid
PubChem CID91297682
Molecular FormulaC27H28ClN3O5
Molecular Weight509.99 g/mol
Exact Mass509.17
IUPAC Name2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESCCOC(=O)C(C)CC(CCc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1nccc(C(=O)O)n1
InChIInChI=1S/C27H28ClN3O5/c1-3-36-27(35)17(2)15-22(30-25(32)24-29-14-13-23(31-24)26(33)34)12-9-18-7-10-19(11-8-18)20-5-4-6-21(28)16-20/h4-8,10-11,13-14,16-17,22H,3,9,12,15H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyAFFCFABJQULEMP-UHFFFAOYSA-N
XLogP4.82
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic 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

4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
ethyl (2R)-5-[4-(3-chlorophenyl)phenyl]-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]pentanoate
CID 126724204
4-[[(2S,4S)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid;ethyl (4S)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoate;hydrochloride
CID 159906622
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 68754713
4-[[2-amino-2-(aminohydrazinylidene)acetyl]amino]-6-[4-(3-chlorophenyl)phenyl]-2-methylhexanoic acid
CID 91224513
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 76530401
4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 59607578
ethyl (2R,4S)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 135973208
ethyl (2R)-2-methyl-4-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]-5-(4-phenylphenyl)pentanoate
CID 137067586
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 159790668
ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608216

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid (CID 91297682) is 2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid is CCOC(=O)C(C)CC(CCc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1nccc(C(=O)O)n1.
What is the InChIKey of 2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The InChIKey is AFFCFABJQULEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5/c1-3-36-27(35)17(2)15-22(30-25(32)24-29-14-13-23(31-24)26(33)34)12-9-18-7-10-19(11-8-18)20-5-4-6-21(28)16-20/h4-8,10-11,13-14,16-17,22H,3,9,12,15H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid?
2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 509.99 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 91297682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).