5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one

C11H16BrN3O2 — CID 136964231

IUPAC5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
SMILESCOC1CC(Nc2nc[nH]c(=O)c2Br)C1(C)C
InChIInChI=1S/C11H16BrN3O2/c1-11(2)6(4-7(11)17-3)15-9-8(12)10(16)14-5-13-9/h5-7H,4H2,1-3H3,(H2,13,14,15,16)
InChIKeyWEKRZZSXGXSNES-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.76
Rot. Bonds3

About 5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136964231) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
PubChem CID136964231
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
SMILESCOC1CC(Nc2nc[nH]c(=O)c2Br)C1(C)C
InChIInChI=1S/C11H16BrN3O2/c1-11(2)6(4-7(11)17-3)15-9-8(12)10(16)14-5-13-9/h5-7H,4H2,1-3H3,(H2,13,14,15,16)
InChIKeyWEKRZZSXGXSNES-UHFFFAOYSA-N
XLogP1.76
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one (CID 136964231) is 5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one is COC1CC(Nc2nc[nH]c(=O)c2Br)C1(C)C.
What is the InChIKey of 5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is WEKRZZSXGXSNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-11(2)6(4-7(11)17-3)15-9-8(12)10(16)14-5-13-9/h5-7H,4H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 302.17 g/mol, XLogP of 1.76, 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-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136964231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).