2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one

C20H18F3N3O — CID 135889564

IUPAC2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc2ccccc12
InChIInChI=1S/C20H18F3N3O/c21-20(22,23)14-7-5-13(6-8-14)11-26(15-9-10-15)12-18-24-17-4-2-1-3-16(17)19(27)25-18/h1-8,15H,9-12H2,(H,24,25,27)
InChIKeyIWNQBCAJFFAHKU-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.11
Rot. Bonds5

About 2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one

2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one (PubChem CID 135889564) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is 2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one
PubChem CID135889564
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc2ccccc12
InChIInChI=1S/C20H18F3N3O/c21-20(22,23)14-7-5-13(6-8-14)11-26(15-9-10-15)12-18-24-17-4-2-1-3-16(17)19(27)25-18/h1-8,15H,9-12H2,(H,24,25,27)
InChIKeyIWNQBCAJFFAHKU-UHFFFAOYSA-N
XLogP4.11
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 135935998
2-[[cyclopropyl(1-cyclopropylethyl)amino]methyl]-3H-quinazolin-4-one
CID 135891186
2-[[cycloheptyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135850085
N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 135935168
7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135811823
(E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135821128
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135512157
2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135848591
2-[2-[cyclohexylmethyl(cyclopropyl)amino]ethyl]-3H-quinazolin-4-one
CID 137011728
2-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 137011715
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137258780
N-cyclopentyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropanecarboxamide
CID 135429091

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one (CID 135889564) is 2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc2ccccc12.
What is the InChIKey of 2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one?
The InChIKey is IWNQBCAJFFAHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c21-20(22,23)14-7-5-13(6-8-14)11-26(15-9-10-15)12-18-24-17-4-2-1-3-16(17)19(27)25-18/h1-8,15H,9-12H2,(H,24,25,27).
What are the key properties of 2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one?
2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one has a molecular weight of 373.38 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135889564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).