1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H25N5O — CID 22509229

IUPAC1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCN1CN(Cc2nccn2C)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C22H25N5O/c1-24-14-11-23-21(24)16-27-17-25(2)20-10-13-26(15-19(20)22(27)28)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,11,14H,10,12-13,15-17H2,1-2H3
InChIKeyADHKJAQGITZRAT-UHFFFAOYSA-N
MW375.48 g/mol
LogP1.66
Rot. Bonds3

About 1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 22509229) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID22509229
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCN1CN(Cc2nccn2C)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C22H25N5O/c1-24-14-11-23-21(24)16-27-17-25(2)20-10-13-26(15-19(20)22(27)28)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,11,14H,10,12-13,15-17H2,1-2H3
InChIKeyADHKJAQGITZRAT-UHFFFAOYSA-N
XLogP1.66
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 22509229) is 1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CN1CN(Cc2nccn2C)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2.
What is the InChIKey of 1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ADHKJAQGITZRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-24-14-11-23-21(24)16-27-17-25(2)20-10-13-26(15-19(20)22(27)28)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,11,14H,10,12-13,15-17H2,1-2H3.
What are the key properties of 1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 375.48 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 22509229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).