5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one

C7H9Cl2N3O — CID 136971856

IUPAC5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one
SMILESCC(Cl)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H9Cl2N3O/c1-4(8)2-10-6-5(9)7(13)12-3-11-6/h3-4H,2H2,1H3,(H2,10,11,12,13)
InChIKeyXJVFNLQACNBZNX-UHFFFAOYSA-N
MW222.07 g/mol
LogP1.46
Rot. Bonds3

About 5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one

5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one (PubChem CID 136971856) has the molecular formula C7H9Cl2N3O and a molecular weight of 222.07 g/mol. Its IUPAC name is 5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one
PubChem CID136971856
Molecular FormulaC7H9Cl2N3O
Molecular Weight222.07 g/mol
Exact Mass221.01
IUPAC Name5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one
SMILESCC(Cl)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H9Cl2N3O/c1-4(8)2-10-6-5(9)7(13)12-3-11-6/h3-4H,2H2,1H3,(H2,10,11,12,13)
InChIKeyXJVFNLQACNBZNX-UHFFFAOYSA-N
XLogP1.46
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-chloro-4-(2-chloropropylamino)-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

5-chloro-4-(2-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136973947
5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyrimidin-6-one
CID 136976712
5-chloro-4-[[2-methyl-3-(methylamino)propyl]amino]-1H-pyrimidin-6-one
CID 136978882
5-chloro-4-(2-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136977253
5-chloro-4-[2-(1,3-thiazol-2-yl)propylamino]-1H-pyrimidin-6-one
CID 136896856
4-[(3-amino-2,2-dimethylpropyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 137008656
5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704114
5-chloro-4-(3-chloropentan-2-ylamino)-1H-pyrimidin-6-one
CID 137263738
5-chloro-4-(3-chloropropylamino)-1H-pyrimidin-6-one
CID 136971845
4-[[(E)-but-2-enyl]amino]-5-chloro-1H-pyrimidin-6-one
CID 137259056
5-chloro-4-[2-(propylamino)ethylamino]-1H-pyrimidin-6-one
CID 136977852
5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 136977064

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one (CID 136971856) is 5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one is CC(Cl)CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one?
The InChIKey is XJVFNLQACNBZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2N3O/c1-4(8)2-10-6-5(9)7(13)12-3-11-6/h3-4H,2H2,1H3,(H2,10,11,12,13).
What are the key properties of 5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one?
5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one has a molecular weight of 222.07 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).