5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one

C10H15BrClN3O — CID 136848618

IUPAC5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)C(CCCl)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H15BrClN3O/c1-6(2)7(3-4-12)15-9-8(11)10(16)14-5-13-9/h5-7H,3-4H2,1-2H3,(H2,13,14,15,16)
InChIKeyUMUMMLOJSVCODE-UHFFFAOYSA-N
MW308.61 g/mol
LogP2.60
Rot. Bonds5

About 5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136848618) has the molecular formula C10H15BrClN3O and a molecular weight of 308.61 g/mol. Its IUPAC name is 5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136848618
Molecular FormulaC10H15BrClN3O
Molecular Weight308.61 g/mol
Exact Mass307.01
IUPAC Name5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)C(CCCl)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H15BrClN3O/c1-6(2)7(3-4-12)15-9-8(11)10(16)14-5-13-9/h5-7H,3-4H2,1-2H3,(H2,13,14,15,16)
InChIKeyUMUMMLOJSVCODE-UHFFFAOYSA-N
XLogP2.60
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.61
LogP ≤ 52.60
H-Bond Donors ≤ 52
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-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704116
5-bromo-4-[[2-(chloromethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 136747497
5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136747501
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-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136758183
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-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one
CID 136817748
5-bromo-4-[5-chloropentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136829849
5-chloro-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136848617
4-[(1-chloro-4-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136848619

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one (CID 136848618) is 5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one is CC(C)C(CCCl)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is UMUMMLOJSVCODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrClN3O/c1-6(2)7(3-4-12)15-9-8(11)10(16)14-5-13-9/h5-7H,3-4H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 308.61 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136848618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).