2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one

C12H12F3N3O — CID 136663389

IUPAC2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one
SMILESCN(CCC(F)(F)F)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C12H12F3N3O/c1-18(7-6-12(13,14)15)11-16-9-5-3-2-4-8(9)10(19)17-11/h2-5H,6-7H2,1H3,(H,16,17,19)
InChIKeyWURWHQKNCDZIIW-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.31
Rot. Bonds3

About 2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one

2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one (PubChem CID 136663389) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one
PubChem CID136663389
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one
SMILESCN(CCC(F)(F)F)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C12H12F3N3O/c1-18(7-6-12(13,14)15)11-16-9-5-3-2-4-8(9)10(19)17-11/h2-5H,6-7H2,1H3,(H,16,17,19)
InChIKeyWURWHQKNCDZIIW-UHFFFAOYSA-N
XLogP2.31
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one?
The IUPAC name of 2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one (CID 136663389) is 2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one is CN(CCC(F)(F)F)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one?
The InChIKey is WURWHQKNCDZIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-18(7-6-12(13,14)15)11-16-9-5-3-2-4-8(9)10(19)17-11/h2-5H,6-7H2,1H3,(H,16,17,19).
What are the key properties of 2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one?
2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one has a molecular weight of 271.24 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3,3,3-trifluoropropyl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 136663389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).