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

C26H28N4O — CID 22509166

IUPAC3-[[4-(aziridin-1-yl)phenyl]methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCN1CN(Cc2ccc(N3CC3)cc2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C26H28N4O/c1-27-20-30(18-22-9-11-23(12-10-22)29-16-17-29)26(31)24-19-28(15-13-25(24)27)14-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-12H,13-20H2,1H3
InChIKeyXWPBJAAOQJLPIM-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.75
Rot. Bonds4

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

3-[[4-(aziridin-1-yl)phenyl]methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 22509166) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-[[4-(aziridin-1-yl)phenyl]methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(aziridin-1-yl)phenyl]methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID22509166
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name3-[[4-(aziridin-1-yl)phenyl]methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCN1CN(Cc2ccc(N3CC3)cc2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2
InChIInChI=1S/C26H28N4O/c1-27-20-30(18-22-9-11-23(12-10-22)29-16-17-29)26(31)24-19-28(15-13-25(24)27)14-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-12H,13-20H2,1H3
InChIKeyXWPBJAAOQJLPIM-UHFFFAOYSA-N
XLogP2.75
TPSA29.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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-(aziridin-1-yl)phenyl]methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-(aziridin-1-yl)phenyl]methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 22509166) is 3-[[4-(aziridin-1-yl)phenyl]methyl]-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-[[4-(aziridin-1-yl)phenyl]methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-(aziridin-1-yl)phenyl]methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CN1CN(Cc2ccc(N3CC3)cc2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2.
What is the InChIKey of 3-[[4-(aziridin-1-yl)phenyl]methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XWPBJAAOQJLPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-27-20-30(18-22-9-11-23(12-10-22)29-16-17-29)26(31)24-19-28(15-13-25(24)27)14-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-12H,13-20H2,1H3.
What are the key properties of 3-[[4-(aziridin-1-yl)phenyl]methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
3-[[4-(aziridin-1-yl)phenyl]methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 412.54 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aziridin-1-yl)phenyl]methyl]-1-methyl-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 22509166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).