5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one

C8H11BrClN3O — CID 136772481

IUPAC5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCCl)c1Br
InChIInChI=1S/C8H11BrClN3O/c9-6-7(11-4-2-1-3-10)12-5-13-8(6)14/h5H,1-4H2,(H2,11,12,13,14)
InChIKeyOQMXMTTVTBSJDS-UHFFFAOYSA-N
MW280.55 g/mol
LogP1.96
Rot. Bonds5

About 5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one

5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one (PubChem CID 136772481) has the molecular formula C8H11BrClN3O and a molecular weight of 280.55 g/mol. Its IUPAC name is 5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one
PubChem CID136772481
Molecular FormulaC8H11BrClN3O
Molecular Weight280.55 g/mol
Exact Mass278.98
IUPAC Name5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCCl)c1Br
InChIInChI=1S/C8H11BrClN3O/c9-6-7(11-4-2-1-3-10)12-5-13-8(6)14/h5H,1-4H2,(H2,11,12,13,14)
InChIKeyOQMXMTTVTBSJDS-UHFFFAOYSA-N
XLogP1.96
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.55
LogP ≤ 51.96
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-bromo-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704116
5-bromo-4-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730520
5-bromo-4-(6-chlorohexylamino)-1H-pyrimidin-6-one
CID 136755789
5-bromo-4-[(1-chloro-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136757493
5-bromo-4-(5-chloropentylamino)-1H-pyrimidin-6-one
CID 136759227
5-chloro-4-(4-chlorobutylamino)-1H-pyrimidin-6-one
CID 136772480
4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772482
5-bromo-4-[(3-chloro-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805750
5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one
CID 136817748
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one (CID 136772481) is 5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCCCl)c1Br.
What is the InChIKey of 5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one?
The InChIKey is OQMXMTTVTBSJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrClN3O/c9-6-7(11-4-2-1-3-10)12-5-13-8(6)14/h5H,1-4H2,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one?
5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one has a molecular weight of 280.55 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136772481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).