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

C14H18N4O — CID 43162503

IUPAC2-(1,4-diazepan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CCCNCC2)nc2ccccn12
InChIInChI=1S/C14H18N4O/c19-14-10-12(11-17-7-3-5-15-6-9-17)16-13-4-1-2-8-18(13)14/h1-2,4,8,10,15H,3,5-7,9,11H2
InChIKeyOQJADYHECMFGMB-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.49
Rot. Bonds2

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

2-(1,4-diazepan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 43162503) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID43162503
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2-(1,4-diazepan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CCCNCC2)nc2ccccn12
InChIInChI=1S/C14H18N4O/c19-14-10-12(11-17-7-3-5-15-6-9-17)16-13-4-1-2-8-18(13)14/h1-2,4,8,10,15H,3,5-7,9,11H2
InChIKeyOQJADYHECMFGMB-UHFFFAOYSA-N
XLogP0.49
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 47003241
2-(piperazin-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 43090470
2-[(2,2-Difluoroethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 115406622
2-[(3,3,3-Trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 63226374
2-[(4,4,4-Trifluorobutan-2-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 105935294
2-[(4,4,4-Trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 115518165
2-[(5,5,5-Trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 115518742
2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one
CID 97390406
7-Chloro-2-(piperazin-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 43348666
2-[[Methyl-[2-(methylamino)ethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 64080834
2-(4-Methyl-1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 89739298
2-Methyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 89739389

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(1,4-diazepan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one (CID 43162503) is 2-(1,4-diazepan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(1,4-diazepan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(1,4-diazepan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CN2CCCNCC2)nc2ccccn12.
What is the InChIKey of 2-(1,4-diazepan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OQJADYHECMFGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c19-14-10-12(11-17-7-3-5-15-6-9-17)16-13-4-1-2-8-18(13)14/h1-2,4,8,10,15H,3,5-7,9,11H2.
What are the key properties of 2-(1,4-diazepan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one?
2-(1,4-diazepan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 258.32 g/mol, XLogP of 0.49, 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)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 43162503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).