7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one

C14H18ClN3O2 — CID 111496900

IUPAC7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(O)CCN(C)Cc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C14H18ClN3O2/c1-10(19)5-6-17(2)9-12-7-14(20)18-8-11(15)3-4-13(18)16-12/h3-4,7-8,10,19H,5-6,9H2,1-2H3
InChIKeyNJMFKTKTKBIBOQ-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.55
Rot. Bonds5

About 7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 111496900) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID111496900
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(O)CCN(C)Cc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C14H18ClN3O2/c1-10(19)5-6-17(2)9-12-7-14(20)18-8-11(15)3-4-13(18)16-12/h3-4,7-8,10,19H,5-6,9H2,1-2H3
InChIKeyNJMFKTKTKBIBOQ-UHFFFAOYSA-N
XLogP1.55
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-2-[[5-hydroxypentyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 107203975
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid
CID 62638702
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid;hydrochloride
CID 119913014
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
2-[[(4-bromophenyl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 18088063
7-chloro-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 92784199
7-chloro-2-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 47026029
2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 18088872
7-chloro-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18094800
N-(2-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]acetamide
CID 24681171
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581
2-(aminomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 115026649

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 111496900) is 7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one is CC(O)CCN(C)Cc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of 7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NJMFKTKTKBIBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-10(19)5-6-17(2)9-12-7-14(20)18-8-11(15)3-4-13(18)16-12/h3-4,7-8,10,19H,5-6,9H2,1-2H3.
What are the key properties of 7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 295.77 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 111496900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).