5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one

C11H16BrN3O2 — CID 136957627

IUPAC5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCN(CC1CCCCO1)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H16BrN3O2/c1-15(6-8-4-2-3-5-17-8)10-9(12)11(16)14-7-13-10/h7-8H,2-6H2,1H3,(H,13,14,16)
InChIKeyMCTGGKXTKCJJFU-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.54
Rot. Bonds3

About 5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136957627) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one
PubChem CID136957627
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCN(CC1CCCCO1)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H16BrN3O2/c1-15(6-8-4-2-3-5-17-8)10-9(12)11(16)14-7-13-10/h7-8H,2-6H2,1H3,(H,13,14,16)
InChIKeyMCTGGKXTKCJJFU-UHFFFAOYSA-N
XLogP1.54
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one (CID 136957627) is 5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one is CN(CC1CCCCO1)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is MCTGGKXTKCJJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-15(6-8-4-2-3-5-17-8)10-9(12)11(16)14-7-13-10/h7-8H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 302.17 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[methyl(oxan-2-ylmethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).