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

C9H12BrN3O2 — CID 136696641

IUPAC5-bromo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
SMILESCOC1CC(Nc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C9H12BrN3O2/c1-15-6-2-5(3-6)13-8-7(10)9(14)12-4-11-8/h4-6H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyJINUKOBVMWHVLD-UHFFFAOYSA-N
MW274.12 g/mol
LogP1.12
Rot. Bonds3

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

5-bromo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136696641) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 5-bromo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
PubChem CID136696641
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name5-bromo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
SMILESCOC1CC(Nc2nc[nH]c(=O)c2Br)C1
InChIInChI=1S/C9H12BrN3O2/c1-15-6-2-5(3-6)13-8-7(10)9(14)12-4-11-8/h4-6H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyJINUKOBVMWHVLD-UHFFFAOYSA-N
XLogP1.12
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-aminocyclobutyl)oxy-5-bromo-1H-pyrimidin-6-one
CID 114586549
4-[(3-ethoxycyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136696629
4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696631
5-bromo-4-[(3-ethoxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696632
5-amino-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696636
5-chloro-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696637
5-iodo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696638
4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696640
5-bromo-4-[(3-methoxycyclopentyl)amino]-1H-pyrimidin-6-one
CID 136785538
4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136805762
5-bromo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820298
5-bromo-4-[(2-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136857181

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one (CID 136696641) is 5-bromo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one is COC1CC(Nc2nc[nH]c(=O)c2Br)C1.
What is the InChIKey of 5-bromo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is JINUKOBVMWHVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c1-15-6-2-5(3-6)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-methoxycyclobutyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 274.12 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3-methoxycyclobutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136696641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).