3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol

C13H21BrN4O2 — CID 106103575

IUPAC3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol
SMILESCCCNc1ncnc(NCC2(O)CCOC2C)c1Br
InChIInChI=1S/C13H21BrN4O2/c1-3-5-15-11-10(14)12(18-8-17-11)16-7-13(19)4-6-20-9(13)2/h8-9,19H,3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyBVGBOCPJSLRYAW-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.01
Rot. Bonds6

About 3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol

3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol (PubChem CID 106103575) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol.

Molecular Properties

Compound Name3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol
PubChem CID106103575
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Name3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol
SMILESCCCNc1ncnc(NCC2(O)CCOC2C)c1Br
InChIInChI=1S/C13H21BrN4O2/c1-3-5-15-11-10(14)12(18-8-17-11)16-7-13(19)4-6-20-9(13)2/h8-9,19H,3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyBVGBOCPJSLRYAW-UHFFFAOYSA-N
XLogP2.01
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol?
The IUPAC name of 3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol (CID 106103575) is 3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol.
What is the SMILES notation for 3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol?
The canonical SMILES for 3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol is CCCNc1ncnc(NCC2(O)CCOC2C)c1Br.
What is the InChIKey of 3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol?
The InChIKey is BVGBOCPJSLRYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-3-5-15-11-10(14)12(18-8-17-11)16-7-13(19)4-6-20-9(13)2/h8-9,19H,3-7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol?
3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol has a molecular weight of 345.24 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]methyl]-2-methyloxolan-3-ol is sourced from PubChem (CID 106103575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).