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

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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).