3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C25H25F3N4O4 — CID 91404695

IUPAC3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOn1c(NCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(C)cc1)CC2
InChIInChI=1S/C25H25F3N4O4/c1-16-3-9-19(10-4-16)36-15-22(33)31-12-11-21-20(14-31)23(34)32(35-2)24(30-21)29-13-17-5-7-18(8-6-17)25(26,27)28/h3-10H,11-15H2,1-2H3,(H,29,30)
InChIKeyJZFXMVXNDKJLLZ-UHFFFAOYSA-N
MW502.49 g/mol
LogP3.20
Rot. Bonds7

About 3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 91404695) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is 3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID91404695
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC Name3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOn1c(NCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(C)cc1)CC2
InChIInChI=1S/C25H25F3N4O4/c1-16-3-9-19(10-4-16)36-15-22(33)31-12-11-21-20(14-31)23(34)32(35-2)24(30-21)29-13-17-5-7-18(8-6-17)25(26,27)28/h3-10H,11-15H2,1-2H3,(H,29,30)
InChIKeyJZFXMVXNDKJLLZ-UHFFFAOYSA-N
XLogP3.20
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 91404695) is 3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COn1c(NCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(C)cc1)CC2.
What is the InChIKey of 3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JZFXMVXNDKJLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-16-3-9-19(10-4-16)36-15-22(33)31-12-11-21-20(14-31)23(34)32(35-2)24(30-21)29-13-17-5-7-18(8-6-17)25(26,27)28/h3-10H,11-15H2,1-2H3,(H,29,30).
What are the key properties of 3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 502.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 91404695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).