5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one

C13H13Cl2N3O — CID 136972081

IUPAC5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc(CCCCl)c2)c1Cl
InChIInChI=1S/C13H13Cl2N3O/c14-6-2-4-9-3-1-5-10(7-9)18-12-11(15)13(19)17-8-16-12/h1,3,5,7-8H,2,4,6H2,(H2,16,17,18,19)
InChIKeyPNDAJCCDHWPPTE-UHFFFAOYSA-N
MW298.17 g/mol
LogP3.34
Rot. Bonds5

About 5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one

5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one (PubChem CID 136972081) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one
PubChem CID136972081
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc(CCCCl)c2)c1Cl
InChIInChI=1S/C13H13Cl2N3O/c14-6-2-4-9-3-1-5-10(7-9)18-12-11(15)13(19)17-8-16-12/h1,3,5,7-8H,2,4,6H2,(H2,16,17,18,19)
InChIKeyPNDAJCCDHWPPTE-UHFFFAOYSA-N
XLogP3.34
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one (CID 136972081) is 5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one is O=c1[nH]cnc(Nc2cccc(CCCCl)c2)c1Cl.
What is the InChIKey of 5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one?
The InChIKey is PNDAJCCDHWPPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c14-6-2-4-9-3-1-5-10(7-9)18-12-11(15)13(19)17-8-16-12/h1,3,5,7-8H,2,4,6H2,(H2,16,17,18,19).
What are the key properties of 5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one?
5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one has a molecular weight of 298.17 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136972081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).