5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one

C8H11Cl2N3O — CID 136971810

IUPAC5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one
SMILESCC(Cl)CN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11Cl2N3O/c1-5(9)3-13(2)7-6(10)8(14)12-4-11-7/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKeyOGPFRMITOOQDAC-UHFFFAOYSA-N
MW236.10 g/mol
LogP1.49
Rot. Bonds3

About 5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971810) has the molecular formula C8H11Cl2N3O and a molecular weight of 236.10 g/mol. Its IUPAC name is 5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one
PubChem CID136971810
Molecular FormulaC8H11Cl2N3O
Molecular Weight236.10 g/mol
Exact Mass235.03
IUPAC Name5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one
SMILESCC(Cl)CN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11Cl2N3O/c1-5(9)3-13(2)7-6(10)8(14)12-4-11-7/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKeyOGPFRMITOOQDAC-UHFFFAOYSA-N
XLogP1.49
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 51.49
H-Bond Donors ≤ 51
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-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one (CID 136971810) is 5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one is CC(Cl)CN(C)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one?
The InChIKey is OGPFRMITOOQDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2N3O/c1-5(9)3-13(2)7-6(10)8(14)12-4-11-7/h4-5H,3H2,1-2H3,(H,11,12,14).
What are the key properties of 5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one has a molecular weight of 236.10 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-chloropropyl(methyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).