2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile

C17H10F4N4O3 — CID 45267847

IUPAC2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc3c(ccc(=O)n3CC#N)cc2F)c1=O
InChIInChI=1S/C17H10F4N4O3/c1-23-13(17(19,20)21)8-15(27)25(16(23)28)12-7-11-9(6-10(12)18)2-3-14(26)24(11)5-4-22/h2-3,6-8H,5H2,1H3
InChIKeyNXJNFCQWNFVXIP-UHFFFAOYSA-N
MW394.28 g/mol
LogP1.53
Rot. Bonds2

About 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile

2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile (PubChem CID 45267847) has the molecular formula C17H10F4N4O3 and a molecular weight of 394.28 g/mol. Its IUPAC name is 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile
PubChem CID45267847
Molecular FormulaC17H10F4N4O3
Molecular Weight394.28 g/mol
Exact Mass394.07
IUPAC Name2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc3c(ccc(=O)n3CC#N)cc2F)c1=O
InChIInChI=1S/C17H10F4N4O3/c1-23-13(17(19,20)21)8-15(27)25(16(23)28)12-7-11-9(6-10(12)18)2-3-14(26)24(11)5-4-22/h2-3,6-8H,5H2,1H3
InChIKeyNXJNFCQWNFVXIP-UHFFFAOYSA-N
XLogP1.53
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-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-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile?
The IUPAC name of 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile (CID 45267847) is 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile?
The canonical SMILES for 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile is Cn1c(C(F)(F)F)cc(=O)n(-c2cc3c(ccc(=O)n3CC#N)cc2F)c1=O.
What is the InChIKey of 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile?
The InChIKey is NXJNFCQWNFVXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N4O3/c1-23-13(17(19,20)21)8-15(27)25(16(23)28)12-7-11-9(6-10(12)18)2-3-14(26)24(11)5-4-22/h2-3,6-8H,5H2,1H3.
What are the key properties of 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile?
2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile has a molecular weight of 394.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-7-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-oxoquinolin-1-yl]acetonitrile is sourced from PubChem (CID 45267847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).