2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one

C18H16F3N5O — CID 126950467

IUPAC2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2c2ncccn2)n1CC(F)(F)F
InChIInChI=1S/C18H16F3N5O/c19-18(20,21)11-26-15(24-13-6-2-1-5-12(13)16(26)27)14-7-3-10-25(14)17-22-8-4-9-23-17/h1-2,4-6,8-9,14H,3,7,10-11H2
InChIKeyFANIIMGKLWAYHZ-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.09
Rot. Bonds3

About 2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one

2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one (PubChem CID 126950467) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one
PubChem CID126950467
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2c2ncccn2)n1CC(F)(F)F
InChIInChI=1S/C18H16F3N5O/c19-18(20,21)11-26-15(24-13-6-2-1-5-12(13)16(26)27)14-7-3-10-25(14)17-22-8-4-9-23-17/h1-2,4-6,8-9,14H,3,7,10-11H2
InChIKeyFANIIMGKLWAYHZ-UHFFFAOYSA-N
XLogP3.09
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The IUPAC name of 2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one (CID 126950467) is 2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one.
What is the SMILES notation for 2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The canonical SMILES for 2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one is O=c1c2ccccc2nc(C2CCCN2c2ncccn2)n1CC(F)(F)F.
What is the InChIKey of 2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The InChIKey is FANIIMGKLWAYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c19-18(20,21)11-26-15(24-13-6-2-1-5-12(13)16(26)27)14-7-3-10-25(14)17-22-8-4-9-23-17/h1-2,4-6,8-9,14H,3,7,10-11H2.
What are the key properties of 2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one has a molecular weight of 375.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one is sourced from PubChem (CID 126950467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).