3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine

C25H26F3N3O — CID 22508988

IUPAC3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
SMILESCN1CN(Cc2ccccc2)CC2=C1CCN(CC#Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C25H26F3N3O/c1-29-19-31(16-21-6-3-2-4-7-21)18-22-17-30(15-13-24(22)29)14-5-8-20-9-11-23(12-10-20)32-25(26,27)28/h2-4,6-7,9-12H,13-19H2,1H3
InChIKeyYSMSTPOILKOHDP-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.30
Rot. Bonds4

About 3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine

3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine (PubChem CID 22508988) has the molecular formula C25H26F3N3O and a molecular weight of 441.50 g/mol. Its IUPAC name is 3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
PubChem CID22508988
Molecular FormulaC25H26F3N3O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine
SMILESCN1CN(Cc2ccccc2)CC2=C1CCN(CC#Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C25H26F3N3O/c1-29-19-31(16-21-6-3-2-4-7-21)18-22-17-30(15-13-24(22)29)14-5-8-20-9-11-23(12-10-20)32-25(26,27)28/h2-4,6-7,9-12H,13-19H2,1H3
InChIKeyYSMSTPOILKOHDP-UHFFFAOYSA-N
XLogP4.30
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine (CID 22508988) is 3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine is CN1CN(Cc2ccccc2)CC2=C1CCN(CC#Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
The InChIKey is YSMSTPOILKOHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O/c1-29-19-31(16-21-6-3-2-4-7-21)18-22-17-30(15-13-24(22)29)14-5-8-20-9-11-23(12-10-20)32-25(26,27)28/h2-4,6-7,9-12H,13-19H2,1H3.
What are the key properties of 3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine?
3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine has a molecular weight of 441.50 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-6-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]-4,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 22508988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).