4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

C30H30ClN3O5 — CID 21077757

IUPAC4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C30H30ClN3O5/c1-20-26(29(36)37)27(23-10-6-11-24(31)18-23)34(30(38)32-20)17-7-16-33(2)28(35)22-12-14-25(15-13-22)39-19-21-8-4-3-5-9-21/h3-6,8-15,18,27H,7,16-17,19H2,1-2H3,(H,32,38)(H,36,37)
InChIKeyDEHLOCGKIBVALZ-UHFFFAOYSA-N
MW548.04 g/mol
LogP5.51
Rot. Bonds10

About 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 21077757) has the molecular formula C30H30ClN3O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID21077757
Molecular FormulaC30H30ClN3O5
Molecular Weight548.04 g/mol
Exact Mass547.19
IUPAC Name4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C30H30ClN3O5/c1-20-26(29(36)37)27(23-10-6-11-24(31)18-23)34(30(38)32-20)17-7-16-33(2)28(35)22-12-14-25(15-13-22)39-19-21-8-4-3-5-9-21/h3-6,8-15,18,27H,7,16-17,19H2,1-2H3,(H,32,38)(H,36,37)
InChIKeyDEHLOCGKIBVALZ-UHFFFAOYSA-N
XLogP5.51
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 21077757) is 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(OCc3ccccc3)cc2)C(=O)N1.
What is the InChIKey of 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is DEHLOCGKIBVALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O5/c1-20-26(29(36)37)27(23-10-6-11-24(31)18-23)34(30(38)32-20)17-7-16-33(2)28(35)22-12-14-25(15-13-22)39-19-21-8-4-3-5-9-21/h3-6,8-15,18,27H,7,16-17,19H2,1-2H3,(H,32,38)(H,36,37).
What are the key properties of 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 548.04 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 21077757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).