1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione

C31H25ClN2O2 — CID 160895191

IUPAC1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCc1ccc(-c2c(-c3ccc(Cl)cc3)c(=O)n(Cc3ccccc3)c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C31H25ClN2O2/c1-22-12-14-26(15-13-22)29-28(25-16-18-27(32)19-17-25)30(35)34(21-24-10-6-3-7-11-24)31(36)33(29)20-23-8-4-2-5-9-23/h2-19H,20-21H2,1H3
InChIKeyLHORKNGRGNJPSB-UHFFFAOYSA-N
MW493.01 g/mol
LogP6.40
Rot. Bonds6

About 1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione

1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione (PubChem CID 160895191) has the molecular formula C31H25ClN2O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione
PubChem CID160895191
Molecular FormulaC31H25ClN2O2
Molecular Weight493.01 g/mol
Exact Mass492.16
IUPAC Name1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCc1ccc(-c2c(-c3ccc(Cl)cc3)c(=O)n(Cc3ccccc3)c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C31H25ClN2O2/c1-22-12-14-26(15-13-22)29-28(25-16-18-27(32)19-17-25)30(35)34(21-24-10-6-3-7-11-24)31(36)33(29)20-23-8-4-2-5-9-23/h2-19H,20-21H2,1H3
InChIKeyLHORKNGRGNJPSB-UHFFFAOYSA-N
XLogP6.40
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile
CID 1201999
1,3-dibenzyl-5,6-dimethylpyrimidine-2,4-dione
CID 11975773
1,3-bis[(4-chlorophenyl)methyl]quinazoline-2,4-dione
CID 1241199
4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 22429968
N-(4-chlorophenyl)-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030617
1-[(4-chlorophenyl)methyl]-2-methyl-4,5-diphenylpyrrole-3-carboxamide
CID 3491442
3-[(2-chlorophenyl)methyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione
CID 15988071
1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one
CID 67991536
4-[(4-chlorophenyl)methyl]-6-methyl-2-phenyl-1,2,4-triazine-3,5-dione
CID 25106995
1,3-dibenzyl-5-chlorobenzimidazol-2-one
CID 139081600
1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole
CID 45113945
1-benzyl-3-[4-(1-benzyl-2-phenylindol-3-yl)phenyl]-2-phenylindole
CID 86235085

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione (CID 160895191) is 1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione is Cc1ccc(-c2c(-c3ccc(Cl)cc3)c(=O)n(Cc3ccccc3)c(=O)n2Cc2ccccc2)cc1.
What is the InChIKey of 1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is LHORKNGRGNJPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O2/c1-22-12-14-26(15-13-22)29-28(25-16-18-27(32)19-17-25)30(35)34(21-24-10-6-3-7-11-24)31(36)33(29)20-23-8-4-2-5-9-23/h2-19H,20-21H2,1H3.
What are the key properties of 1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione?
1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 493.01 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 160895191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).