2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one

C16H21N3O2 — CID 121385074

IUPAC2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCC2CCCCC2)nc2c(O)cccn12
InChIInChI=1S/C16H21N3O2/c20-14-7-4-8-19-15(21)9-13(18-16(14)19)11-17-10-12-5-2-1-3-6-12/h4,7-9,12,17,20H,1-3,5-6,10-11H2
InChIKeyXLSPEOGZNKBQOJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.07
Rot. Bonds4

About 2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one

2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 121385074) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
PubChem CID121385074
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCC2CCCCC2)nc2c(O)cccn12
InChIInChI=1S/C16H21N3O2/c20-14-7-4-8-19-15(21)9-13(18-16(14)19)11-17-10-12-5-2-1-3-6-12/h4,7-9,12,17,20H,1-3,5-6,10-11H2
InChIKeyXLSPEOGZNKBQOJ-UHFFFAOYSA-N
XLogP2.07
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one (CID 121385074) is 2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one is O=c1cc(CNCC2CCCCC2)nc2c(O)cccn12.
What is the InChIKey of 2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XLSPEOGZNKBQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-14-7-4-8-19-15(21)9-13(18-16(14)19)11-17-10-12-5-2-1-3-6-12/h4,7-9,12,17,20H,1-3,5-6,10-11H2.
What are the key properties of 2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 287.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclohexylmethylamino)methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 121385074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).