5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one

C11H17BrClN3O — CID 136817748

IUPAC5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one
SMILESCCC(CC)C(Cl)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H17BrClN3O/c1-3-7(4-2)8(13)5-14-10-9(12)11(17)16-6-15-10/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)
InChIKeyKENJPIHAJVUONT-UHFFFAOYSA-N
MW322.63 g/mol
LogP2.99
Rot. Bonds6

About 5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one (PubChem CID 136817748) has the molecular formula C11H17BrClN3O and a molecular weight of 322.63 g/mol. Its IUPAC name is 5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one
PubChem CID136817748
Molecular FormulaC11H17BrClN3O
Molecular Weight322.63 g/mol
Exact Mass321.02
IUPAC Name5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one
SMILESCCC(CC)C(Cl)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H17BrClN3O/c1-3-7(4-2)8(13)5-14-10-9(12)11(17)16-6-15-10/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)
InChIKeyKENJPIHAJVUONT-UHFFFAOYSA-N
XLogP2.99
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704114
4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704115
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-(3-chloro-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749171
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-(1-chloroethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772456
5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one
CID 136772481

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one (CID 136817748) is 5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one is CCC(CC)C(Cl)CNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one?
The InChIKey is KENJPIHAJVUONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrClN3O/c1-3-7(4-2)8(13)5-14-10-9(12)11(17)16-6-15-10/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one has a molecular weight of 322.63 g/mol, XLogP of 2.99, 6 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-3-ethylpentyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136817748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).