2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one

C15H20N4O — CID 43348802

IUPAC2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)cc(CN3CCCNCC3)nc12
InChIInChI=1S/C15H20N4O/c1-12-4-2-8-19-14(20)10-13(17-15(12)19)11-18-7-3-5-16-6-9-18/h2,4,8,10,16H,3,5-7,9,11H2,1H3
InChIKeyFFALCHQPRDYLLS-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.80
Rot. Bonds2

About 2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one

2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 43348802) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID43348802
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)cc(CN3CCCNCC3)nc12
InChIInChI=1S/C15H20N4O/c1-12-4-2-8-19-14(20)10-13(17-15(12)19)11-18-7-3-5-16-6-9-18/h2,4,8,10,16H,3,5-7,9,11H2,1H3
InChIKeyFFALCHQPRDYLLS-UHFFFAOYSA-N
XLogP0.80
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 43348802) is 2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)cc(CN3CCCNCC3)nc12.
What is the InChIKey of 2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FFALCHQPRDYLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-12-4-2-8-19-14(20)10-13(17-15(12)19)11-18-7-3-5-16-6-9-18/h2,4,8,10,16H,3,5-7,9,11H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 272.35 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-ylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 43348802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).