5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one

C7H9Cl2N3O — CID 136971845

IUPAC5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCl)c1Cl
InChIInChI=1S/C7H9Cl2N3O/c8-2-1-3-10-6-5(9)7(13)12-4-11-6/h4H,1-3H2,(H2,10,11,12,13)
InChIKeyCKNGSADHIAHXLU-UHFFFAOYSA-N
MW222.07 g/mol
LogP1.46
Rot. Bonds4

About 5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one

5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one (PubChem CID 136971845) has the molecular formula C7H9Cl2N3O and a molecular weight of 222.07 g/mol. Its IUPAC name is 5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one
PubChem CID136971845
Molecular FormulaC7H9Cl2N3O
Molecular Weight222.07 g/mol
Exact Mass221.01
IUPAC Name5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCl)c1Cl
InChIInChI=1S/C7H9Cl2N3O/c8-2-1-3-10-6-5(9)7(13)12-4-11-6/h4H,1-3H2,(H2,10,11,12,13)
InChIKeyCKNGSADHIAHXLU-UHFFFAOYSA-N
XLogP1.46
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(6-chlorohexylamino)-1H-pyrimidin-6-one
CID 136755785
5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]pentanamide
CID 136880885
5-chloro-4-[2-(propylamino)ethylamino]-1H-pyrimidin-6-one
CID 136977852
5-chloro-4-(2-cyclopentylethylamino)-1H-pyrimidin-6-one
CID 136974194
5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one
CID 136971856
5-chloro-4-[2-(1,3-thiazol-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136975621
5-chloro-4-[3-[cyclohexyl(methyl)amino]propylamino]-1H-pyrimidin-6-one
CID 136974275
5-chloro-4-(2-chloroprop-2-enylamino)-1H-pyrimidin-6-one
CID 136976977
5-chloro-4-[2-(5-chlorothiophen-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136908662
4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one
CID 137259056
5-chloro-4-(2-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136973947
4-[(3-amino-2,2-dimethylpropyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 137008656

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one (CID 136971845) is 5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCCl)c1Cl.
What is the InChIKey of 5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one?
The InChIKey is CKNGSADHIAHXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2N3O/c8-2-1-3-10-6-5(9)7(13)12-4-11-6/h4H,1-3H2,(H2,10,11,12,13).
What are the key properties of 5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one?
5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one has a molecular weight of 222.07 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).