5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine

C15H22BrN3O2 — CID 58515272

IUPAC5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(Br)c(O[C@@H]3CCOC3)n2)CC1
InChIInChI=1S/C15H22BrN3O2/c1-10-2-4-11(5-3-10)18-15-17-8-13(16)14(19-15)21-12-6-7-20-9-12/h8,10-12H,2-7,9H2,1H3,(H,17,18,19)/t10?,11?,12-/m1/s1
InChIKeyIKURKMUFVPXTOK-HTAVTVPLSA-N
MW356.26 g/mol
LogP3.40
Rot. Bonds4

About 5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine

5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine (PubChem CID 58515272) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine
PubChem CID58515272
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(Br)c(O[C@@H]3CCOC3)n2)CC1
InChIInChI=1S/C15H22BrN3O2/c1-10-2-4-11(5-3-10)18-15-17-8-13(16)14(19-15)21-12-6-7-20-9-12/h8,10-12H,2-7,9H2,1H3,(H,17,18,19)/t10?,11?,12-/m1/s1
InChIKeyIKURKMUFVPXTOK-HTAVTVPLSA-N
XLogP3.40
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine?
The IUPAC name of 5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine (CID 58515272) is 5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine is CC1CCC(Nc2ncc(Br)c(O[C@@H]3CCOC3)n2)CC1.
What is the InChIKey of 5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine?
The InChIKey is IKURKMUFVPXTOK-HTAVTVPLSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-10-2-4-11(5-3-10)18-15-17-8-13(16)14(19-15)21-12-6-7-20-9-12/h8,10-12H,2-7,9H2,1H3,(H,17,18,19)/t10?,11?,12-/m1/s1.
What are the key properties of 5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine?
5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine has a molecular weight of 356.26 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine is sourced from PubChem (CID 58515272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).