5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile

C14H6ClFN4O3 — CID 134142610

IUPAC5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(F)c(Cl)c2)c2c(=O)[nH]c(=O)[nH]c2[nH]c1=O
InChIInChI=1S/C14H6ClFN4O3/c15-7-3-5(1-2-8(7)16)9-6(4-17)12(21)18-11-10(9)13(22)20-14(23)19-11/h1-3H,(H3,18,19,20,21,22,23)
InChIKeyHVGBDQFMICGFEO-UHFFFAOYSA-N
MW332.68 g/mol
LogP1.24
Rot. Bonds1

About 5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile

5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 134142610) has the molecular formula C14H6ClFN4O3 and a molecular weight of 332.68 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID134142610
Molecular FormulaC14H6ClFN4O3
Molecular Weight332.68 g/mol
Exact Mass332.01
IUPAC Name5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(F)c(Cl)c2)c2c(=O)[nH]c(=O)[nH]c2[nH]c1=O
InChIInChI=1S/C14H6ClFN4O3/c15-7-3-5(1-2-8(7)16)9-6(4-17)12(21)18-11-10(9)13(22)20-14(23)19-11/h1-3H,(H3,18,19,20,21,22,23)
InChIKeyHVGBDQFMICGFEO-UHFFFAOYSA-N
XLogP1.24
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.68
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile (CID 134142610) is 5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile is N#Cc1c(-c2ccc(F)c(Cl)c2)c2c(=O)[nH]c(=O)[nH]c2[nH]c1=O.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is HVGBDQFMICGFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClFN4O3/c15-7-3-5(1-2-8(7)16)9-6(4-17)12(21)18-11-10(9)13(22)20-14(23)19-11/h1-3H,(H3,18,19,20,21,22,23).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile?
5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 332.68 g/mol, XLogP of 1.24, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 134142610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).