6-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C13H14F3N5O — CID 135944762

IUPAC6-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c1
InChIInChI=1S/C13H14F3N5O/c1-20-4-8(17-7-20)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)
InChIKeyLJMJPORBWFZZCU-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.08
Rot. Bonds2

About 6-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944762) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is 6-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944762
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name6-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c1
InChIInChI=1S/C13H14F3N5O/c1-20-4-8(17-7-20)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)
InChIKeyLJMJPORBWFZZCU-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

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Related Compounds

6-[(1-methylimidazol-4-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944760
6-(pyridin-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916430
2-(furan-2-yl)-6-[(1-methylimidazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944770
6-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861554
6-[(5-bromo-2-pyridinyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945182
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-chloro-4-fluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918667
6-[(3-chloro-4-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918747
6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918407
6-[[4-(dimethylamino)phenyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919544
6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917210
6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916290

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944762) is 6-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cn1cnc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c1.
What is the InChIKey of 6-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LJMJPORBWFZZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O/c1-20-4-8(17-7-20)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-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(1-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-[(1-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).