2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one

C16H21N3O2 — CID 107407954

IUPAC2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC1(O)CCCN(Cc2cc(=O)n3ccccc3n2)CC1
InChIInChI=1S/C16H21N3O2/c1-16(21)6-4-8-18(10-7-16)12-13-11-15(20)19-9-3-2-5-14(19)17-13/h2-3,5,9,11,21H,4,6-8,10,12H2,1H3
InChIKeyNOKWALUUOKPYJW-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.43
Rot. Bonds2

About 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one

2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 107407954) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID107407954
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC1(O)CCCN(Cc2cc(=O)n3ccccc3n2)CC1
InChIInChI=1S/C16H21N3O2/c1-16(21)6-4-8-18(10-7-16)12-13-11-15(20)19-9-3-2-5-14(19)17-13/h2-3,5,9,11,21H,4,6-8,10,12H2,1H3
InChIKeyNOKWALUUOKPYJW-UHFFFAOYSA-N
XLogP1.43
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 107407954) is 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is CC1(O)CCCN(Cc2cc(=O)n3ccccc3n2)CC1.
What is the InChIKey of 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NOKWALUUOKPYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(21)6-4-8-18(10-7-16)12-13-11-15(20)19-9-3-2-5-14(19)17-13/h2-3,5,9,11,21H,4,6-8,10,12H2,1H3.
What are the key properties of 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 287.36 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 107407954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).