5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one

C10H15BrClN3O — CID 136971773

IUPAC5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CCCCl)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H15BrClN3O/c1-7(2)15(5-3-4-12)9-8(11)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H,13,14,16)
InChIKeyJXLMVNZKGFTGOU-UHFFFAOYSA-N
MW308.61 g/mol
LogP2.38
Rot. Bonds5

About 5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one

5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136971773) has the molecular formula C10H15BrClN3O and a molecular weight of 308.61 g/mol. Its IUPAC name is 5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136971773
Molecular FormulaC10H15BrClN3O
Molecular Weight308.61 g/mol
Exact Mass307.01
IUPAC Name5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CCCCl)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H15BrClN3O/c1-7(2)15(5-3-4-12)9-8(11)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H,13,14,16)
InChIKeyJXLMVNZKGFTGOU-UHFFFAOYSA-N
XLogP2.38
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.61
LogP ≤ 52.38
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-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737827
5-bromo-4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737833
5-bromo-4-(5-chloropentylamino)-1H-pyrimidin-6-one
CID 136759227
5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one
CID 136772481
5-bromo-4-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-pyrimidin-6-one
CID 136800368
5-bromo-4-[3-chloropropyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827325
5-bromo-4-[2-chloroethyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827331
5-bromo-4-[5-chloropentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136829849
5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136848618
5-bromo-4-[(4-chloro-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857326
5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one
CID 136859490
5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one
CID 136902372

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one (CID 136971773) is 5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one is CC(C)N(CCCCl)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is JXLMVNZKGFTGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrClN3O/c1-7(2)15(5-3-4-12)9-8(11)10(16)14-6-13-9/h6-7H,3-5H2,1-2H3,(H,13,14,16).
What are the key properties of 5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 308.61 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).