2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one

C16H20N4O — CID 81495729

IUPAC2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CCC3CCC(C2)N3)nc2ccccn12
InChIInChI=1S/C16H20N4O/c21-16-9-14(18-15-3-1-2-7-20(15)16)11-19-8-6-12-4-5-13(10-19)17-12/h1-3,7,9,12-13,17H,4-6,8,10-11H2
InChIKeyCRXQPOPDLKECDE-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.02
Rot. Bonds2

About 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one

2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 81495729) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID81495729
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CCC3CCC(C2)N3)nc2ccccn12
InChIInChI=1S/C16H20N4O/c21-16-9-14(18-15-3-1-2-7-20(15)16)11-19-8-6-12-4-5-13(10-19)17-12/h1-3,7,9,12-13,17H,4-6,8,10-11H2
InChIKeyCRXQPOPDLKECDE-UHFFFAOYSA-N
XLogP1.02
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 50951639
2-(Azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8520316
2-(Azocan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8550008
2-(Azocan-1-ium-1-ylmethyl)-7-bromopyrido[1,2-a]pyrimidin-4-one
CID 8583488
2-(1,4-Diazepan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 43162503
2-[[3-(2-Oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 53498756
2-[(Cycloheptylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60672285
2-[[(1-Ethylpyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60672566
2-[(Cyclooctylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60672983
2-[(2-Pyrrolidin-1-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60673235
2-[(3-Pyrrolidin-1-ylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60673502
2-[(Heptan-2-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60687974

Frequently Asked Questions

What is the IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one (CID 81495729) is 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CN2CCC3CCC(C2)N3)nc2ccccn12.
What is the InChIKey of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CRXQPOPDLKECDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c21-16-9-14(18-15-3-1-2-7-20(15)16)11-19-8-6-12-4-5-13(10-19)17-12/h1-3,7,9,12-13,17H,4-6,8,10-11H2.
What are the key properties of 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one?
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 284.36 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 81495729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).