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

C25H26N4O — CID 22509270

IUPAC3-[[4-(dimethylamino)phenyl]methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCN(C)c1ccc(Cn2cnc3c(c2=O)CN(CC#Cc2ccccc2)CC3)cc1
InChIInChI=1S/C25H26N4O/c1-27(2)22-12-10-21(11-13-22)17-29-19-26-24-14-16-28(18-23(24)25(29)30)15-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,19H,14-18H2,1-2H3
InChIKeyMLFQPTXMHRBAQL-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.77
Rot. Bonds4

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

3-[[4-(dimethylamino)phenyl]methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 22509270) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)phenyl]methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(dimethylamino)phenyl]methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID22509270
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name3-[[4-(dimethylamino)phenyl]methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCN(C)c1ccc(Cn2cnc3c(c2=O)CN(CC#Cc2ccccc2)CC3)cc1
InChIInChI=1S/C25H26N4O/c1-27(2)22-12-10-21(11-13-22)17-29-19-26-24-14-16-28(18-23(24)25(29)30)15-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,19H,14-18H2,1-2H3
InChIKeyMLFQPTXMHRBAQL-UHFFFAOYSA-N
XLogP2.77
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)phenyl]methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-(dimethylamino)phenyl]methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 22509270) is 3-[[4-(dimethylamino)phenyl]methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-(dimethylamino)phenyl]methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-(dimethylamino)phenyl]methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is CN(C)c1ccc(Cn2cnc3c(c2=O)CN(CC#Cc2ccccc2)CC3)cc1.
What is the InChIKey of 3-[[4-(dimethylamino)phenyl]methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MLFQPTXMHRBAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-27(2)22-12-10-21(11-13-22)17-29-19-26-24-14-16-28(18-23(24)25(29)30)15-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,19H,14-18H2,1-2H3.
What are the key properties of 3-[[4-(dimethylamino)phenyl]methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
3-[[4-(dimethylamino)phenyl]methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 398.51 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)phenyl]methyl]-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 22509270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).