1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

C16H13F3N4O — CID 156514235

IUPAC1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILES[2H]C([2H])([2H])Nc1nc(=O)n(-c2ccccc2C)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C16H13F3N4O/c1-9-5-3-4-6-11(9)23-14-10(13(20-2)22-15(23)24)7-8-12(21-14)16(17,18)19/h3-8H,1-2H3,(H,20,22,24)/i2D3
InChIKeyFXODBRHLYUSETA-BMSJAHLVSA-N
MW337.32 g/mol
LogP3.15
Rot. Bonds3

About 1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 156514235) has the molecular formula C16H13F3N4O and a molecular weight of 337.32 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID156514235
Molecular FormulaC16H13F3N4O
Molecular Weight337.32 g/mol
Exact Mass337.12
IUPAC Name1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILES[2H]C([2H])([2H])Nc1nc(=O)n(-c2ccccc2C)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C16H13F3N4O/c1-9-5-3-4-6-11(9)23-14-10(13(20-2)22-15(23)24)7-8-12(21-14)16(17,18)19/h3-8H,1-2H3,(H,20,22,24)/i2D3
InChIKeyFXODBRHLYUSETA-BMSJAHLVSA-N
XLogP3.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (CID 156514235) is 1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is [2H]C([2H])([2H])Nc1nc(=O)n(-c2ccccc2C)c2nc(C(F)(F)F)ccc12.
What is the InChIKey of 1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is FXODBRHLYUSETA-BMSJAHLVSA-N. The full InChI is InChI=1S/C16H13F3N4O/c1-9-5-3-4-6-11(9)23-14-10(13(20-2)22-15(23)24)7-8-12(21-14)16(17,18)19/h3-8H,1-2H3,(H,20,22,24)/i2D3.
What are the key properties of 1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 337.32 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 156514235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).