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

C21H16Cl2FN5O3 — CID 176510474

IUPAC2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CC(CO)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C21H16Cl2FN5O3/c22-14-6-15(8-26-7-14)29-20(31)18(13-1-2-17(24)16(23)5-13)19(27-9-12(10-27)11-30)28(4-3-25)21(29)32/h1-2,5-8,12,30H,4,9-11H2
InChIKeyFRAGQKNVADGSMA-UHFFFAOYSA-N
MW476.30 g/mol
LogP2.46
Rot. Bonds5

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

2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510474) has the molecular formula C21H16Cl2FN5O3 and a molecular weight of 476.30 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID176510474
Molecular FormulaC21H16Cl2FN5O3
Molecular Weight476.30 g/mol
Exact Mass475.06
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CC(CO)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C21H16Cl2FN5O3/c22-14-6-15(8-26-7-14)29-20(31)18(13-1-2-17(24)16(23)5-13)19(27-9-12(10-27)11-30)28(4-3-25)21(29)32/h1-2,5-8,12,30H,4,9-11H2
InChIKeyFRAGQKNVADGSMA-UHFFFAOYSA-N
XLogP2.46
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-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-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510474) is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is N#CCn1c(N2CC(CO)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is FRAGQKNVADGSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN5O3/c22-14-6-15(8-26-7-14)29-20(31)18(13-1-2-17(24)16(23)5-13)19(27-9-12(10-27)11-30)28(4-3-25)21(29)32/h1-2,5-8,12,30H,4,9-11H2.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 476.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).