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

C17H18F3N3O2 — CID 135863446

IUPAC7-[(2,3-dimethylphenoxy)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1cccc(OCN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1C
InChIInChI=1S/C17H18F3N3O2/c1-10-4-3-5-14(11(10)2)25-9-23-7-6-12-13(8-23)21-16(17(18,19)20)22-15(12)24/h3-5H,6-9H2,1-2H3,(H,21,22,24)
InChIKeyPHSCWKMPCJDQCD-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.80
Rot. Bonds3

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

7-[(2,3-dimethylphenoxy)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863446) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 7-[(2,3-dimethylphenoxy)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,3-dimethylphenoxy)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863446
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name7-[(2,3-dimethylphenoxy)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1cccc(OCN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1C
InChIInChI=1S/C17H18F3N3O2/c1-10-4-3-5-14(11(10)2)25-9-23-7-6-12-13(8-23)21-16(17(18,19)20)22-15(12)24/h3-5H,6-9H2,1-2H3,(H,21,22,24)
InChIKeyPHSCWKMPCJDQCD-UHFFFAOYSA-N
XLogP2.80
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112244
7-acetyl-3-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 131962409
7-[(2,3-Dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863406
7-[(4-Methoxy-2,3-dimethylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863419
7-[(4-Methoxy-2,3-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863426
7-[(2,3-Dimethylphenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863439
7-[(2,4-Dimethoxy-6-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863726
7-[(2,5-Diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863826
7-[(2,5-Dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863879
7-[(2,5-Dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863886
7-[(4-Methoxy-2,5-dimethylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863899
7-[(4-Methoxy-2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863906

Frequently Asked Questions

What is the IUPAC name of 7-[(2,3-dimethylphenoxy)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,3-dimethylphenoxy)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863446) is 7-[(2,3-dimethylphenoxy)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,3-dimethylphenoxy)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,3-dimethylphenoxy)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1cccc(OCN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)c1C.
What is the InChIKey of 7-[(2,3-dimethylphenoxy)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PHSCWKMPCJDQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-10-4-3-5-14(11(10)2)25-9-23-7-6-12-13(8-23)21-16(17(18,19)20)22-15(12)24/h3-5H,6-9H2,1-2H3,(H,21,22,24).
What are the key properties of 7-[(2,3-dimethylphenoxy)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,3-dimethylphenoxy)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 353.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3-dimethylphenoxy)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).