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

C10H13Cl2N3O — CID 136971786

IUPAC5-chloro-4-[2-(chloromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCC2CCl)c1Cl
InChIInChI=1S/C10H13Cl2N3O/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)
InChIKeyMVRCPTORUFWNGA-UHFFFAOYSA-N
MW262.14 g/mol
LogP2.02
Rot. Bonds2

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

5-chloro-4-[2-(chloromethyl)piperidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136971786) has the molecular formula C10H13Cl2N3O and a molecular weight of 262.14 g/mol. Its IUPAC name is 5-chloro-4-[2-(chloromethyl)piperidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(chloromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136971786
Molecular FormulaC10H13Cl2N3O
Molecular Weight262.14 g/mol
Exact Mass261.04
IUPAC Name5-chloro-4-[2-(chloromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCC2CCl)c1Cl
InChIInChI=1S/C10H13Cl2N3O/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)
InChIKeyMVRCPTORUFWNGA-UHFFFAOYSA-N
XLogP2.02
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 52.02
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-(6-chlorohexylamino)-1H-pyrimidin-6-one
CID 136755785
5-chloro-4-(5-chloropentylamino)-1H-pyrimidin-6-one
CID 136759226
5-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772455
5-chloro-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778294
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-[3-chloropropyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827324
5-chloro-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827330
5-chloro-4-[5-chloropentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136829848

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(chloromethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(chloromethyl)piperidin-1-yl]-1H-pyrimidin-6-one (CID 136971786) is 5-chloro-4-[2-(chloromethyl)piperidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(chloromethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(chloromethyl)piperidin-1-yl]-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCCC2CCl)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(chloromethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is MVRCPTORUFWNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2N3O/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 5-chloro-4-[2-(chloromethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
5-chloro-4-[2-(chloromethyl)piperidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 262.14 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(chloromethyl)piperidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).