1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

C12H7ClFN3O2 — CID 79875215

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(Cc2ccc(F)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C12H7ClFN3O2/c13-9-3-7(1-2-10(9)14)5-17-6-8(4-15)11(18)16-12(17)19/h1-3,6H,5H2,(H,16,18,19)
InChIKeyDQRRXGQXCGYFER-UHFFFAOYSA-N
MW279.66 g/mol
LogP1.25
Rot. Bonds2

About 1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79875215) has the molecular formula C12H7ClFN3O2 and a molecular weight of 279.66 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79875215
Molecular FormulaC12H7ClFN3O2
Molecular Weight279.66 g/mol
Exact Mass279.02
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(Cc2ccc(F)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C12H7ClFN3O2/c13-9-3-7(1-2-10(9)14)5-17-6-8(4-15)11(18)16-12(17)19/h1-3,6H,5H2,(H,16,18,19)
InChIKeyDQRRXGQXCGYFER-UHFFFAOYSA-N
XLogP1.25
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.66
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 79875215) is 1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(Cc2ccc(F)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is DQRRXGQXCGYFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3O2/c13-9-3-7(1-2-10(9)14)5-17-6-8(4-15)11(18)16-12(17)19/h1-3,6H,5H2,(H,16,18,19).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 279.66 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79875215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).