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

C18H11Cl2FN4O2 — CID 176510492

IUPAC2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(-c3ccc(F)c(Cl)c3)c(Cl)n(CC#N)c2=O)c1
InChIInChI=1S/C18H11Cl2FN4O2/c1-10-6-12(9-23-8-10)25-17(26)15(11-2-3-14(21)13(19)7-11)16(20)24(5-4-22)18(25)27/h2-3,6-9H,5H2,1H3
InChIKeyKPJKKHITQQXDFL-UHFFFAOYSA-N
MW405.22 g/mol
LogP3.34
Rot. Bonds3

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

2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510492) has the molecular formula C18H11Cl2FN4O2 and a molecular weight of 405.22 g/mol. Its IUPAC name is 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID176510492
Molecular FormulaC18H11Cl2FN4O2
Molecular Weight405.22 g/mol
Exact Mass404.02
IUPAC Name2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCc1cncc(-n2c(=O)c(-c3ccc(F)c(Cl)c3)c(Cl)n(CC#N)c2=O)c1
InChIInChI=1S/C18H11Cl2FN4O2/c1-10-6-12(9-23-8-10)25-17(26)15(11-2-3-14(21)13(19)7-11)16(20)24(5-4-22)18(25)27/h2-3,6-9H,5H2,1H3
InChIKeyKPJKKHITQQXDFL-UHFFFAOYSA-N
XLogP3.34
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510681
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-cyclopropyl-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510829
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 170272111
2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 178058827
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510733
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510833
2-[6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510714
5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-methyl-1-(2-oxopropyl)pyrimidine-2,4-dione
CID 176510883
2-[6-(3-chlorophenyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 178059284
5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile
CID 176510813
2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510633
2-[3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-5-[3-(difluoromethyl)-4-fluorophenyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510780

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510492) is 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is Cc1cncc(-n2c(=O)c(-c3ccc(F)c(Cl)c3)c(Cl)n(CC#N)c2=O)c1.
What is the InChIKey of 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is KPJKKHITQQXDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2FN4O2/c1-10-6-12(9-23-8-10)25-17(26)15(11-2-3-14(21)13(19)7-11)16(20)24(5-4-22)18(25)27/h2-3,6-9H,5H2,1H3.
What are the key properties of 2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 405.22 g/mol, XLogP of 3.34, 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-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).