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

C21H23N5O — CID 22509207

IUPAC3-(1H-imidazol-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCN1CN(Cc2ncc[nH]2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C21H23N5O/c1-24-16-26(15-20-22-10-11-23-20)21(27)18-14-25(13-9-19(18)24)12-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11H,9,12-16H2,1H3,(H,22,23)
InChIKeyGQOZCZLTUSSJCD-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.65
Rot. Bonds3

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

3-(1H-imidazol-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 22509207) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-(1H-imidazol-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(1H-imidazol-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID22509207
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name3-(1H-imidazol-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCN1CN(Cc2ncc[nH]2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C21H23N5O/c1-24-16-26(15-20-22-10-11-23-20)21(27)18-14-25(13-9-19(18)24)12-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11H,9,12-16H2,1H3,(H,22,23)
InChIKeyGQOZCZLTUSSJCD-UHFFFAOYSA-N
XLogP1.65
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(1H-imidazol-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-(1H-imidazol-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 22509207) is 3-(1H-imidazol-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(1H-imidazol-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(1H-imidazol-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CN1CN(Cc2ncc[nH]2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2.
What is the InChIKey of 3-(1H-imidazol-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is GQOZCZLTUSSJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-24-16-26(15-20-22-10-11-23-20)21(27)18-14-25(13-9-19(18)24)12-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11H,9,12-16H2,1H3,(H,22,23).
What are the key properties of 3-(1H-imidazol-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
3-(1H-imidazol-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 361.45 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-ylmethyl)-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 22509207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).