3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

C30H29ClN4O4 — CID 22570164

IUPAC3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C30H29ClN4O4/c1-20-25(28(36)37)27(23-13-8-14-24(31)19-23)35(29(38)32-20)30(39)34-17-15-33(16-18-34)26(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19,26-27H,15-18H2,1H3,(H,32,38)(H,36,37)
InChIKeyQLAPWFKEYSDRLR-UHFFFAOYSA-N
MW545.04 g/mol
LogP5.29
Rot. Bonds5

About 3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 22570164) has the molecular formula C30H29ClN4O4 and a molecular weight of 545.04 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID22570164
Molecular FormulaC30H29ClN4O4
Molecular Weight545.04 g/mol
Exact Mass544.19
IUPAC Name3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C30H29ClN4O4/c1-20-25(28(36)37)27(23-13-8-14-24(31)19-23)35(29(38)32-20)30(39)34-17-15-33(16-18-34)26(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19,26-27H,15-18H2,1H3,(H,32,38)(H,36,37)
InChIKeyQLAPWFKEYSDRLR-UHFFFAOYSA-N
XLogP5.29
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid with MolForge

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Related Compounds

bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
CID 20758925
4-(3-chlorophenyl)-3-[ethyl-(4-methoxyphenyl)carbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 70116430
4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 20758911
ethyl (4S,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(3-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160009
4-(3-chlorophenyl)-2,6-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 18318320
1-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)-3,3-diphenylpropan-1-one
CID 68987437
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 2933143
5-benzhydryloxycarbonyl-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 58913030
(4-benzhydrylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 1083374
ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate
CID 20758924

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 22570164) is 3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)N(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1.
What is the InChIKey of 3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is QLAPWFKEYSDRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O4/c1-20-25(28(36)37)27(23-13-8-14-24(31)19-23)35(29(38)32-20)30(39)34-17-15-33(16-18-34)26(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19,26-27H,15-18H2,1H3,(H,32,38)(H,36,37).
What are the key properties of 3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 545.04 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazine-1-carbonyl)-4-(3-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 22570164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).