5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one

C9H11Cl2N3O — CID 136971769

IUPAC5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(Cl)CC2)c1Cl
InChIInChI=1S/C9H11Cl2N3O/c10-6-1-3-14(4-2-6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15)
InChIKeyTUFMGETYAINUTA-UHFFFAOYSA-N
MW248.11 g/mol
LogP1.63
Rot. Bonds1

About 5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one

5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136971769) has the molecular formula C9H11Cl2N3O and a molecular weight of 248.11 g/mol. Its IUPAC name is 5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one
PubChem CID136971769
Molecular FormulaC9H11Cl2N3O
Molecular Weight248.11 g/mol
Exact Mass247.03
IUPAC Name5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(Cl)CC2)c1Cl
InChIInChI=1S/C9H11Cl2N3O/c10-6-1-3-14(4-2-6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15)
InChIKeyTUFMGETYAINUTA-UHFFFAOYSA-N
XLogP1.63
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 51.63
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-(4-chlorobutylamino)-1H-pyrimidin-6-one
CID 136772480
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
5-chloro-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one
CID 136859489
4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136873262
5-chloro-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one
CID 136878592
5-chloro-4-(4-chloropentylamino)-1H-pyrimidin-6-one
CID 136902370

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one (CID 136971769) is 5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCC(Cl)CC2)c1Cl.
What is the InChIKey of 5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is TUFMGETYAINUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N3O/c10-6-1-3-14(4-2-6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15).
What are the key properties of 5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one?
5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 248.11 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).