5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one

C11H17BrClN3O — CID 136912655

IUPAC5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(C)CC(Cl)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H17BrClN3O/c1-11(2,3)4-7(13)5-14-9-8(12)10(17)16-6-15-9/h6-7H,4-5H2,1-3H3,(H2,14,15,16,17)
InChIKeyRQQGGYJDZOEFOQ-UHFFFAOYSA-N
MW322.63 g/mol
LogP2.99
Rot. Bonds4

About 5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one (PubChem CID 136912655) has the molecular formula C11H17BrClN3O and a molecular weight of 322.63 g/mol. Its IUPAC name is 5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
PubChem CID136912655
Molecular FormulaC11H17BrClN3O
Molecular Weight322.63 g/mol
Exact Mass321.02
IUPAC Name5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(C)CC(Cl)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H17BrClN3O/c1-11(2,3)4-7(13)5-14-9-8(12)10(17)16-6-15-9/h6-7H,4-5H2,1-3H3,(H2,14,15,16,17)
InChIKeyRQQGGYJDZOEFOQ-UHFFFAOYSA-N
XLogP2.99
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.63
LogP ≤ 52.99
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-(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-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-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136848618
5-chloro-4-[(1-chloro-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136848621
5-bromo-4-[(1-chloro-4,4-dimethylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136848622
5-bromo-4-[(4-chloro-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857326
5-chloro-4-[(5-chloro-2,2-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136857334

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one (CID 136912655) is 5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one is CC(C)(C)CC(Cl)CNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one?
The InChIKey is RQQGGYJDZOEFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrClN3O/c1-11(2,3)4-7(13)5-14-9-8(12)10(17)16-6-15-9/h6-7H,4-5H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one has a molecular weight of 322.63 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2-chloro-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136912655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).