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

C16H20ClN3O2 — CID 111431994

IUPAC7-chloro-2-[[cyclopropyl(4-hydroxybutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN(CCCCO)C2CC2)nc2ccc(Cl)cn12
InChIInChI=1S/C16H20ClN3O2/c17-12-3-6-15-18-13(9-16(22)20(15)10-12)11-19(14-4-5-14)7-1-2-8-21/h3,6,9-10,14,21H,1-2,4-5,7-8,11H2
InChIKeyWTZQZLKNXWWSJZ-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.08
Rot. Bonds7

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

7-chloro-2-[[cyclopropyl(4-hydroxybutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 111431994) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 7-chloro-2-[[cyclopropyl(4-hydroxybutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[cyclopropyl(4-hydroxybutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID111431994
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name7-chloro-2-[[cyclopropyl(4-hydroxybutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN(CCCCO)C2CC2)nc2ccc(Cl)cn12
InChIInChI=1S/C16H20ClN3O2/c17-12-3-6-15-18-13(9-16(22)20(15)10-12)11-19(14-4-5-14)7-1-2-8-21/h3,6,9-10,14,21H,1-2,4-5,7-8,11H2
InChIKeyWTZQZLKNXWWSJZ-UHFFFAOYSA-N
XLogP2.08
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-chloro-2-[[5-hydroxypentyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 107203975
4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl-cyclopropylamino]butan-1-ol
CID 111456993
7-chloro-2-[[methyl(piperidin-4-yl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119912426
2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 110881785
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581
2-(aminomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 115026649
7-chloro-2-[[3-hydroxybutyl(methyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 111496900
7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 106672517
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
2-[[cyclopropyl(2-hydroxyethyl)amino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 60510332
7-chloro-2-(pyrrolidin-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 115054647
7-chloro-2-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 47026029

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[cyclopropyl(4-hydroxybutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[cyclopropyl(4-hydroxybutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 111431994) is 7-chloro-2-[[cyclopropyl(4-hydroxybutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[cyclopropyl(4-hydroxybutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[cyclopropyl(4-hydroxybutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CN(CCCCO)C2CC2)nc2ccc(Cl)cn12.
What is the InChIKey of 7-chloro-2-[[cyclopropyl(4-hydroxybutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WTZQZLKNXWWSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c17-12-3-6-15-18-13(9-16(22)20(15)10-12)11-19(14-4-5-14)7-1-2-8-21/h3,6,9-10,14,21H,1-2,4-5,7-8,11H2.
What are the key properties of 7-chloro-2-[[cyclopropyl(4-hydroxybutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[cyclopropyl(4-hydroxybutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 321.81 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[cyclopropyl(4-hydroxybutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 111431994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).