2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

C17H8Cl3FN4O2 — CID 170271882

IUPAC2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(Cl)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C17H8Cl3FN4O2/c18-10-6-11(8-23-7-10)25-16(26)14(9-1-2-13(21)12(19)5-9)15(20)24(4-3-22)17(25)27/h1-2,5-8H,4H2
InChIKeyJJOLYHLOORPJHE-UHFFFAOYSA-N
MW425.63 g/mol
LogP3.68
Rot. Bonds3

About 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 170271882) has the molecular formula C17H8Cl3FN4O2 and a molecular weight of 425.63 g/mol. Its IUPAC name is 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID170271882
Molecular FormulaC17H8Cl3FN4O2
Molecular Weight425.63 g/mol
Exact Mass423.97
IUPAC Name2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(Cl)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C17H8Cl3FN4O2/c18-10-6-11(8-23-7-10)25-16(26)14(9-1-2-13(21)12(19)5-9)15(20)24(4-3-22)17(25)27/h1-2,5-8H,4H2
InChIKeyJJOLYHLOORPJHE-UHFFFAOYSA-N
XLogP3.68
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.63
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 170271882) is 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is N#CCn1c(Cl)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O.
What is the InChIKey of 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is JJOLYHLOORPJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl3FN4O2/c18-10-6-11(8-23-7-10)25-16(26)14(9-1-2-13(21)12(19)5-9)15(20)24(4-3-22)17(25)27/h1-2,5-8H,4H2.
What are the key properties of 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 425.63 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 170271882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).