6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one

C13H13F3N2O3 — CID 135442271

IUPAC6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCCOc1cc2nc(C(F)(F)F)[nH]c(=O)c2cc1OCC
InChIInChI=1S/C13H13F3N2O3/c1-3-20-9-5-7-8(6-10(9)21-4-2)17-12(13(14,15)16)18-11(7)19/h5-6H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyWMYHOJVUPYRSCK-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.74
Rot. Bonds4

About 6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one

6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 135442271) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID135442271
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCCOc1cc2nc(C(F)(F)F)[nH]c(=O)c2cc1OCC
InChIInChI=1S/C13H13F3N2O3/c1-3-20-9-5-7-8(6-10(9)21-4-2)17-12(13(14,15)16)18-11(7)19/h5-6H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyWMYHOJVUPYRSCK-UHFFFAOYSA-N
XLogP2.74
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-Bis(2-methoxyethoxy)quinazolin-4(3H)-one
CID 135409305
N-(6,7-dimethoxy-4-oxo-1,4-dihydroquinazolin-2-yl)benzamide
CID 135399549
2-(3,4-dimethoxyphenyl)-3H-quinazolin-4-one
CID 135484663
6,7-Dimethoxy-3H-quinazolin-4-one
CID 135495016
7-Benzyloxy-6-methoxy-3H-quinazolin-4-one
CID 135404718
7-Methoxy-6-(3-morpholin-4-yl-propoxy)-3H-quinazolin-4-one
CID 135399673
3-Amino-2-cyclobutyl-6,7-dimethoxy-3H-quinazolin-4-one
CID 6488201
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-quinazolin-4-one
CID 135681157
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 652324
6,7-Dimethoxy-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]quinazolin-4-one
CID 118722446
6,7-dimethoxy-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1H-quinazolin-4-one
CID 135415476
N-(2-Isobutyl-6,7-dimethoxy-4-oxo-4H-quinazolin-3-yl)-benzamide
CID 649633

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one (CID 135442271) is 6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one is CCOc1cc2nc(C(F)(F)F)[nH]c(=O)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is WMYHOJVUPYRSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-3-20-9-5-7-8(6-10(9)21-4-2)17-12(13(14,15)16)18-11(7)19/h5-6H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of 6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one?
6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 302.25 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135442271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).