2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C25H26F3N3O — CID 150392044

IUPAC2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCCN1CCc2nc(-c3ccc(OCc4cc(C)ccc4C(F)(F)F)cc3)ncc2C1
InChIInChI=1S/C25H26F3N3O/c1-3-11-31-12-10-23-20(15-31)14-29-24(30-23)18-5-7-21(8-6-18)32-16-19-13-17(2)4-9-22(19)25(26,27)28/h4-9,13-14H,3,10-12,15-16H2,1-2H3
InChIKeyHBXDKGIFPLEGSI-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.82
Rot. Bonds6

About 2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 150392044) has the molecular formula C25H26F3N3O and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID150392044
Molecular FormulaC25H26F3N3O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCCN1CCc2nc(-c3ccc(OCc4cc(C)ccc4C(F)(F)F)cc3)ncc2C1
InChIInChI=1S/C25H26F3N3O/c1-3-11-31-12-10-23-20(15-31)14-29-24(30-23)18-5-7-21(8-6-18)32-16-19-13-17(2)4-9-22(19)25(26,27)28/h4-9,13-14H,3,10-12,15-16H2,1-2H3
InChIKeyHBXDKGIFPLEGSI-UHFFFAOYSA-N
XLogP5.82
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 150392044) is 2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CCCN1CCc2nc(-c3ccc(OCc4cc(C)ccc4C(F)(F)F)cc3)ncc2C1.
What is the InChIKey of 2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is HBXDKGIFPLEGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O/c1-3-11-31-12-10-23-20(15-31)14-29-24(30-23)18-5-7-21(8-6-18)32-16-19-13-17(2)4-9-22(19)25(26,27)28/h4-9,13-14H,3,10-12,15-16H2,1-2H3.
What are the key properties of 2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 441.50 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-methyl-2-(trifluoromethyl)phenyl]methoxy]phenyl]-6-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 150392044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).