5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one

C12H17Cl2N3O — CID 136933992

IUPAC5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESCC(Cl)CC1CCCCN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H17Cl2N3O/c1-8(13)6-9-4-2-3-5-17(9)11-10(14)12(18)16-7-15-11/h7-9H,2-6H2,1H3,(H,15,16,18)
InChIKeyOMLIKGLHYBOVCY-UHFFFAOYSA-N
MW290.19 g/mol
LogP2.80
Rot. Bonds3

About 5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one

5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136933992) has the molecular formula C12H17Cl2N3O and a molecular weight of 290.19 g/mol. Its IUPAC name is 5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136933992
Molecular FormulaC12H17Cl2N3O
Molecular Weight290.19 g/mol
Exact Mass289.07
IUPAC Name5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESCC(Cl)CC1CCCCN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H17Cl2N3O/c1-8(13)6-9-4-2-3-5-17(9)11-10(14)12(18)16-7-15-11/h7-9H,2-6H2,1H3,(H,15,16,18)
InChIKeyOMLIKGLHYBOVCY-UHFFFAOYSA-N
XLogP2.80
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(3-chloro-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749170
5-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772455
5-chloro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136805297
5-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805306
5-chloro-4-[methyl(piperidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805313
5-chloro-4-[piperidin-2-ylmethyl(propyl)amino]-1H-pyrimidin-6-one
CID 136805321
5-chloro-4-[5-chloropentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136829848
5-chloro-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one
CID 136859489
5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one
CID 136878592
5-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136970666
5-chloro-4-[cyclohexyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136970669
5-chloro-4-(2-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136970677

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one (CID 136933992) is 5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one is CC(Cl)CC1CCCCN1c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is OMLIKGLHYBOVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N3O/c1-8(13)6-9-4-2-3-5-17(9)11-10(14)12(18)16-7-15-11/h7-9H,2-6H2,1H3,(H,15,16,18).
What are the key properties of 5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one?
5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 290.19 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136933992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).