2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one

C16H14F3N5O — CID 137272373

IUPAC2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)c1ccc(C(F)(F)F)nn1
InChIInChI=1S/C16H14F3N5O/c1-2-24(14-8-7-12(22-23-14)16(17,18)19)9-13-20-11-6-4-3-5-10(11)15(25)21-13/h3-8H,2,9H2,1H3,(H,20,21,25)
InChIKeyGMBDXSAUXAKGBF-UHFFFAOYSA-N
MW349.32 g/mol
LogP2.76
Rot. Bonds4

About 2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one

2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one (PubChem CID 137272373) has the molecular formula C16H14F3N5O and a molecular weight of 349.32 g/mol. Its IUPAC name is 2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one
PubChem CID137272373
Molecular FormulaC16H14F3N5O
Molecular Weight349.32 g/mol
Exact Mass349.12
IUPAC Name2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)c1ccc(C(F)(F)F)nn1
InChIInChI=1S/C16H14F3N5O/c1-2-24(14-8-7-12(22-23-14)16(17,18)19)9-13-20-11-6-4-3-5-10(11)15(25)21-13/h3-8H,2,9H2,1H3,(H,20,21,25)
InChIKeyGMBDXSAUXAKGBF-UHFFFAOYSA-N
XLogP2.76
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-methylpropanoic acid
CID 135991285
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 137305204
5,6-diethyl-3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]pyridazine-4-carbonitrile
CID 137248323
2-[[ethyl(naphthalen-1-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135808474
(E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135821128
2-[[ethyl-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3H-quinazolin-4-one
CID 154770794
N-ethyl-3,4-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide
CID 135735198
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135512157
2-[[cycloheptyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135850085
2-chloro-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide;hydrochloride
CID 146086015
2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
CID 135808290
2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one
CID 135889564

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one (CID 137272373) is 2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one is CCN(Cc1nc2ccccc2c(=O)[nH]1)c1ccc(C(F)(F)F)nn1.
What is the InChIKey of 2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one?
The InChIKey is GMBDXSAUXAKGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O/c1-2-24(14-8-7-12(22-23-14)16(17,18)19)9-13-20-11-6-4-3-5-10(11)15(25)21-13/h3-8H,2,9H2,1H3,(H,20,21,25).
What are the key properties of 2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one?
2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one has a molecular weight of 349.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137272373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).