1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile

C25H18ClN3O2 — CID 1201999

IUPAC1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H18ClN3O2/c26-21-13-11-20(12-14-21)23-22(15-27)24(30)29(17-19-9-5-2-6-10-19)25(31)28(23)16-18-7-3-1-4-8-18/h1-14H,16-17H2
InChIKeyUUPQMPYOOJHYCG-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.30
Rot. Bonds5

About 1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile

1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 1201999) has the molecular formula C25H18ClN3O2 and a molecular weight of 427.89 g/mol. Its IUPAC name is 1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID1201999
Molecular FormulaC25H18ClN3O2
Molecular Weight427.89 g/mol
Exact Mass427.11
IUPAC Name1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H18ClN3O2/c26-21-13-11-20(12-14-21)23-22(15-27)24(30)29(17-19-9-5-2-6-10-19)25(31)28(23)16-18-7-3-1-4-8-18/h1-14H,16-17H2
InChIKeyUUPQMPYOOJHYCG-UHFFFAOYSA-N
XLogP4.30
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile (CID 1201999) is 1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is UUPQMPYOOJHYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O2/c26-21-13-11-20(12-14-21)23-22(15-27)24(30)29(17-19-9-5-2-6-10-19)25(31)28(23)16-18-7-3-1-4-8-18/h1-14H,16-17H2.
What are the key properties of 1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile?
1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 427.89 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-4-(4-chlorophenyl)-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 1201999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).