2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C17H17F3N4O — CID 171907310

IUPAC2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCc1nc2c(c(N(C)Cc3cccc(C(F)(F)F)c3)n1)CCNC2=O
InChIInChI=1S/C17H17F3N4O/c1-10-22-14-13(6-7-21-16(14)25)15(23-10)24(2)9-11-4-3-5-12(8-11)17(18,19)20/h3-5,8H,6-7,9H2,1-2H3,(H,21,25)
InChIKeyUBSYZVQIQCHMAJ-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.73
Rot. Bonds3

About 2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171907310) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171907310
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCc1nc2c(c(N(C)Cc3cccc(C(F)(F)F)c3)n1)CCNC2=O
InChIInChI=1S/C17H17F3N4O/c1-10-22-14-13(6-7-21-16(14)25)15(23-10)24(2)9-11-4-3-5-12(8-11)17(18,19)20/h3-5,8H,6-7,9H2,1-2H3,(H,21,25)
InChIKeyUBSYZVQIQCHMAJ-UHFFFAOYSA-N
XLogP2.73
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171907310) is 2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is Cc1nc2c(c(N(C)Cc3cccc(C(F)(F)F)c3)n1)CCNC2=O.
What is the InChIKey of 2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is UBSYZVQIQCHMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c1-10-22-14-13(6-7-21-16(14)25)15(23-10)24(2)9-11-4-3-5-12(8-11)17(18,19)20/h3-5,8H,6-7,9H2,1-2H3,(H,21,25).
What are the key properties of 2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 350.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171907310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).