5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine

C16H18BrN3O — CID 80683733

IUPAC5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine
SMILESCC1(c2nc(N)c(Br)c(-c3ccccc3)n2)CCCCO1
InChIInChI=1S/C16H18BrN3O/c1-16(9-5-6-10-21-16)15-19-13(12(17)14(18)20-15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H2,18,19,20)
InChIKeyTYAODSZMTPDVQF-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.90
Rot. Bonds2

About 5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine

5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine (PubChem CID 80683733) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine
PubChem CID80683733
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine
SMILESCC1(c2nc(N)c(Br)c(-c3ccccc3)n2)CCCCO1
InChIInChI=1S/C16H18BrN3O/c1-16(9-5-6-10-21-16)15-19-13(12(17)14(18)20-15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H2,18,19,20)
InChIKeyTYAODSZMTPDVQF-UHFFFAOYSA-N
XLogP3.90
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine (CID 80683733) is 5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine is CC1(c2nc(N)c(Br)c(-c3ccccc3)n2)CCCCO1.
What is the InChIKey of 5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine?
The InChIKey is TYAODSZMTPDVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-16(9-5-6-10-21-16)15-19-13(12(17)14(18)20-15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H2,18,19,20).
What are the key properties of 5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine?
5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine has a molecular weight of 348.24 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methyloxan-2-yl)-6-phenylpyrimidin-4-amine is sourced from PubChem (CID 80683733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).