5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine

C12H18BrN3O — CID 103987858

IUPAC5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(CC2CCOC2)nc(N)c1Br
InChIInChI=1S/C12H18BrN3O/c1-7(2)11-10(13)12(14)16-9(15-11)5-8-3-4-17-6-8/h7-8H,3-6H2,1-2H3,(H2,14,15,16)
InChIKeyMLKDNUJUNVVRJX-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.52
Rot. Bonds3

About 5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine

5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine (PubChem CID 103987858) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine
PubChem CID103987858
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(CC2CCOC2)nc(N)c1Br
InChIInChI=1S/C12H18BrN3O/c1-7(2)11-10(13)12(14)16-9(15-11)5-8-3-4-17-6-8/h7-8H,3-6H2,1-2H3,(H2,14,15,16)
InChIKeyMLKDNUJUNVVRJX-UHFFFAOYSA-N
XLogP2.52
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine (CID 103987858) is 5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine is CC(C)c1nc(CC2CCOC2)nc(N)c1Br.
What is the InChIKey of 5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is MLKDNUJUNVVRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-7(2)11-10(13)12(14)16-9(15-11)5-8-3-4-17-6-8/h7-8H,3-6H2,1-2H3,(H2,14,15,16).
What are the key properties of 5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine?
5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 300.20 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxolan-3-ylmethyl)-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 103987858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).