(2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone

C17H22F3N3O — CID 71853306

IUPAC(2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone
SMILESCc1nc2c(c(C(F)(F)F)n1)CC(C(=O)N1C(C)CCC1C)CC2
InChIInChI=1S/C17H22F3N3O/c1-9-4-5-10(2)23(9)16(24)12-6-7-14-13(8-12)15(17(18,19)20)22-11(3)21-14/h9-10,12H,4-8H2,1-3H3
InChIKeyDBSXWAREAKVYGM-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.31
Rot. Bonds1

About (2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone

(2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone (PubChem CID 71853306) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is (2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone
PubChem CID71853306
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC Name(2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone
SMILESCc1nc2c(c(C(F)(F)F)n1)CC(C(=O)N1C(C)CCC1C)CC2
InChIInChI=1S/C17H22F3N3O/c1-9-4-5-10(2)23(9)16(24)12-6-7-14-13(8-12)15(17(18,19)20)22-11(3)21-14/h9-10,12H,4-8H2,1-3H3
InChIKeyDBSXWAREAKVYGM-UHFFFAOYSA-N
XLogP3.31
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone?
The IUPAC name of (2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone (CID 71853306) is (2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone.
What is the SMILES notation for (2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone?
The canonical SMILES for (2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone is Cc1nc2c(c(C(F)(F)F)n1)CC(C(=O)N1C(C)CCC1C)CC2.
What is the InChIKey of (2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone?
The InChIKey is DBSXWAREAKVYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O/c1-9-4-5-10(2)23(9)16(24)12-6-7-14-13(8-12)15(17(18,19)20)22-11(3)21-14/h9-10,12H,4-8H2,1-3H3.
What are the key properties of (2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone?
(2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone has a molecular weight of 341.38 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrrolidin-1-yl)-[2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone is sourced from PubChem (CID 71853306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).