2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol

C10H17BrN4O2 — CID 80843445

IUPAC2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
SMILESCCCNc1ncc(Br)c(NC(CO)CO)n1
InChIInChI=1S/C10H17BrN4O2/c1-2-3-12-10-13-4-8(11)9(15-10)14-7(5-16)6-17/h4,7,16-17H,2-3,5-6H2,1H3,(H2,12,13,14,15)
InChIKeyLOPJQASVYJOQRZ-UHFFFAOYSA-N
MW305.18 g/mol
LogP0.83
Rot. Bonds7

About 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol

2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol (PubChem CID 80843445) has the molecular formula C10H17BrN4O2 and a molecular weight of 305.18 g/mol. Its IUPAC name is 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
PubChem CID80843445
Molecular FormulaC10H17BrN4O2
Molecular Weight305.18 g/mol
Exact Mass304.05
IUPAC Name2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
SMILESCCCNc1ncc(Br)c(NC(CO)CO)n1
InChIInChI=1S/C10H17BrN4O2/c1-2-3-12-10-13-4-8(11)9(15-10)14-7(5-16)6-17/h4,7,16-17H,2-3,5-6H2,1H3,(H2,12,13,14,15)
InChIKeyLOPJQASVYJOQRZ-UHFFFAOYSA-N
XLogP0.83
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 83179478
5-bromo-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80769891
5-bromo-4-N-[1-(dimethylamino)propan-2-yl]-2-N-propylpyrimidine-2,4-diamine
CID 82949363
2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide
CID 106347577
5-bromo-4-N-tert-butyl-2-N-propylpyrimidine-2,4-diamine
CID 80768856
2-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80779857
5-bromo-4-N-(2,3-dimethylbutyl)-2-N-propylpyrimidine-2,4-diamine
CID 80845273
5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565375
5-bromo-2-N-propyl-4-N-(2,3,3-trimethylbutyl)pyrimidine-2,4-diamine
CID 83147667
5-bromo-4-N-cyclobutyl-2-N-propylpyrimidine-2,4-diamine
CID 80826452
5-bromo-2-N-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
CID 80770925
3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-2,2-dimethylpropanamide
CID 106280543

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol (CID 80843445) is 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol is CCCNc1ncc(Br)c(NC(CO)CO)n1.
What is the InChIKey of 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol?
The InChIKey is LOPJQASVYJOQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4O2/c1-2-3-12-10-13-4-8(11)9(15-10)14-7(5-16)6-17/h4,7,16-17H,2-3,5-6H2,1H3,(H2,12,13,14,15).
What are the key properties of 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol?
2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol has a molecular weight of 305.18 g/mol, XLogP of 0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol is sourced from PubChem (CID 80843445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).