2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one

C13H16N4O — CID 82276271

IUPAC2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(N2CCCNCC2)nc2ccccn12
InChIInChI=1S/C13H16N4O/c18-13-10-12(16-7-3-5-14-6-9-16)15-11-4-1-2-8-17(11)13/h1-2,4,8,10,14H,3,5-7,9H2
InChIKeyXVPKFFWMTLLVIP-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.49
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one

2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 82276271) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID82276271
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(N2CCCNCC2)nc2ccccn12
InChIInChI=1S/C13H16N4O/c18-13-10-12(16-7-3-5-14-6-9-16)15-11-4-1-2-8-17(11)13/h1-2,4,8,10,14H,3,5-7,9H2
InChIKeyXVPKFFWMTLLVIP-UHFFFAOYSA-N
XLogP0.49
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrido[1,2-a]pyrimidin-4-one
CID 91642906
2-(4-benzoylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 175650790
2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 154829205
5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine
CID 115371975
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 55476310
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 42888390
2-[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 155980870
2-(1,4-diazaspiro[5.5]undecan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 119933495
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 42895178
2-[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 163357268
2-[(3S)-3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 164640811
2-[4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)morpholin-2-yl]acetaldehyde
CID 25126391

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one (CID 82276271) is 2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one is O=c1cc(N2CCCNCC2)nc2ccccn12.
What is the InChIKey of 2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XVPKFFWMTLLVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c18-13-10-12(16-7-3-5-14-6-9-16)15-11-4-1-2-8-17(11)13/h1-2,4,8,10,14H,3,5-7,9H2.
What are the key properties of 2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one?
2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 244.30 g/mol, XLogP of 0.49, 1 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-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 82276271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).