6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one

C9H7F3N3O+ — CID 177168172

IUPAC6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one
SMILESC[n+]1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C9H6F3N3O/c1-15-3-2-6-5(4-15)7(16)14-8(13-6)9(10,11)12/h2-4H,1H3/p+1
InChIKeyZXELWMQSKCCDAR-UHFFFAOYSA-O
MW230.17 g/mol
LogP0.77
Rot. Bonds

About 6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one

6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one (PubChem CID 177168172) has the molecular formula C9H7F3N3O+ and a molecular weight of 230.17 g/mol. Its IUPAC name is 6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one.

Molecular Properties

Compound Name6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one
PubChem CID177168172
Molecular FormulaC9H7F3N3O+
Molecular Weight230.17 g/mol
Exact Mass230.05
IUPAC Name6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one
SMILESC[n+]1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C9H6F3N3O/c1-15-3-2-6-5(4-15)7(16)14-8(13-6)9(10,11)12/h2-4H,1H3/p+1
InChIKeyZXELWMQSKCCDAR-UHFFFAOYSA-O
XLogP0.77
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-iodo-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 136757886
6,7-dimethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 135742363
7-bromo-6-chloro-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 137178984
N-[4-oxo-2-(trifluoromethyl)-3H-quinazolin-6-yl]cyclobutanecarboxamide
CID 166390930
6-methyl-2-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 137176452
6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 154400368
6,8-dibromo-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 154222644
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
CID 21216041
6-amino-2-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 137286712
1-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethanone
CID 83450578
2-(2-methyl-3-sulfanylbutan-2-yl)-3H-quinazolin-4-one
CID 137277379
2-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-3H-quinazolin-4-one
CID 168553191

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
The IUPAC name of 6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one (CID 177168172) is 6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one.
What is the SMILES notation for 6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
The canonical SMILES for 6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one is C[n+]1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1.
What is the InChIKey of 6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
The InChIKey is ZXELWMQSKCCDAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H6F3N3O/c1-15-3-2-6-5(4-15)7(16)14-8(13-6)9(10,11)12/h2-4H,1H3/p+1.
What are the key properties of 6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one has a molecular weight of 230.17 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(trifluoromethyl)-3H-pyrido[4,3-d]pyrimidin-6-ium-4-one is sourced from PubChem (CID 177168172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).