5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one

C9H12BrN3O — CID 136957244

IUPAC5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one
SMILESCC1CC(Nc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C9H12BrN3O/c1-5-2-6(3-5)13-8-7(10)9(14)12-4-11-8/h4-6H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyXOWVTOKKIPLYAM-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.74
Rot. Bonds2

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

5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136957244) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one
PubChem CID136957244
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one
SMILESCC1CC(Nc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C9H12BrN3O/c1-5-2-6(3-5)13-8-7(10)9(14)12-4-11-8/h4-6H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyXOWVTOKKIPLYAM-UHFFFAOYSA-N
XLogP1.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-[(3,5-dimethylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136956825
5-bromo-4-(cyclooctylamino)-1H-pyrimidin-6-one
CID 136955958
5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one
CID 137015423
5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one
CID 136870661
5-bromo-4-[(2-propylcyclopropyl)amino]-1H-pyrimidin-6-one
CID 136870770
5-chloro-4-[(3-methylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136973911
5-bromo-4-[(3-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136786652
5-bromo-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 136955885
5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one
CID 136975432
4-[(3-aminocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136977567
4-[(3,5-dimethylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136956826
5-bromo-4-(3-methylbutan-2-ylamino)-1H-pyrimidin-6-one
CID 136955873

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one (CID 136957244) is 5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one is CC1CC(Nc2nc[nH]c(=O)c2Br)C1.
What is the InChIKey of 5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is XOWVTOKKIPLYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c1-5-2-6(3-5)13-8-7(10)9(14)12-4-11-8/h4-6H,2-3H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 258.12 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).