6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C13H14F3N5O — CID 135861554

IUPAC6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cncc1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1
InChIInChI=1S/C13H14F3N5O/c1-20-7-17-4-8(20)5-21-3-2-10-9(6-21)11(22)19-12(18-10)13(14,15)16/h4,7H,2-3,5-6H2,1H3,(H,18,19,22)
InChIKeyMRAASHLAMDYOMJ-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.08
Rot. Bonds2

About 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861554) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861554
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cncc1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1
InChIInChI=1S/C13H14F3N5O/c1-20-7-17-4-8(20)5-21-3-2-10-9(6-21)11(22)19-12(18-10)13(14,15)16/h4,7H,2-3,5-6H2,1H3,(H,18,19,22)
InChIKeyMRAASHLAMDYOMJ-UHFFFAOYSA-N
XLogP1.08
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944762
6-[(3-methylimidazol-4-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861569
6-[(3-methylimidazol-4-yl)methyl]-2-pyridin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136707333
6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861097
6-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862094
6-[(3-bromo-4-pyridinyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946402
6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917210
6-[[4-(dimethylamino)phenyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919544
6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918407
6-[(5-bromo-2-pyridinyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945182
6-[(2-bromophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917390
6-(pyridin-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916430

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861554) is 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cn1cncc1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MRAASHLAMDYOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O/c1-20-7-17-4-8(20)5-21-3-2-10-9(6-21)11(22)19-12(18-10)13(14,15)16/h4,7H,2-3,5-6H2,1H3,(H,18,19,22).
What are the key properties of 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 313.28 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).