4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C10H13ClIN3O — CID 136971788

IUPAC4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCC2CCl)c1I
InChIInChI=1S/C10H13ClIN3O/c11-5-7-3-1-2-4-15(7)9-8(12)10(16)14-6-13-9/h6-7H,1-5H2,(H,13,14,16)
InChIKeyVPVZUJHTFGOLPH-UHFFFAOYSA-N
MW353.59 g/mol
LogP1.97
Rot. Bonds2

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

4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971788) has the molecular formula C10H13ClIN3O and a molecular weight of 353.59 g/mol. Its IUPAC name is 4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971788
Molecular FormulaC10H13ClIN3O
Molecular Weight353.59 g/mol
Exact Mass352.98
IUPAC Name4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCC2CCl)c1I
InChIInChI=1S/C10H13ClIN3O/c11-5-7-3-1-2-4-15(7)9-8(12)10(16)14-6-13-9/h6-7H,1-5H2,(H,13,14,16)
InChIKeyVPVZUJHTFGOLPH-UHFFFAOYSA-N
XLogP1.97
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.59
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136749172
4-(6-chlorohexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136755788
4-(5-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136759228
4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136772457
4-[3-chloropropyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136827326
4-[2-chloroethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136827332
4-[5-chloropentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136829850
5-chloro-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one
CID 136859489
4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136859491
5-chloro-4-[2-(2-chloropropyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136933992
4-[2-(2-chloropropyl)azepan-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136933994
5-chloro-4-(2-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136970677

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136971788) is 4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCCC2CCl)c1I.
What is the InChIKey of 4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VPVZUJHTFGOLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClIN3O/c11-5-7-3-1-2-4-15(7)9-8(12)10(16)14-6-13-9/h6-7H,1-5H2,(H,13,14,16).
What are the key properties of 4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 353.59 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).