3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol

C10H15BrClN3O — CID 79072822

IUPAC3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1nc(Cl)ncc1Br
InChIInChI=1S/C10H15BrClN3O/c1-3-10(16,4-2)6-14-8-7(11)5-13-9(12)15-8/h5,16H,3-4,6H2,1-2H3,(H,13,14,15)
InChIKeyIKHMTQZMAULZLP-UHFFFAOYSA-N
MW308.61 g/mol
LogP2.86
Rot. Bonds5

About 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol

3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol (PubChem CID 79072822) has the molecular formula C10H15BrClN3O and a molecular weight of 308.61 g/mol. Its IUPAC name is 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol
PubChem CID79072822
Molecular FormulaC10H15BrClN3O
Molecular Weight308.61 g/mol
Exact Mass307.01
IUPAC Name3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1nc(Cl)ncc1Br
InChIInChI=1S/C10H15BrClN3O/c1-3-10(16,4-2)6-14-8-7(11)5-13-9(12)15-8/h5,16H,3-4,6H2,1-2H3,(H,13,14,15)
InChIKeyIKHMTQZMAULZLP-UHFFFAOYSA-N
XLogP2.86
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.61
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol?
The IUPAC name of 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol (CID 79072822) is 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol?
The canonical SMILES for 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol is CCC(O)(CC)CNc1nc(Cl)ncc1Br.
What is the InChIKey of 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol?
The InChIKey is IKHMTQZMAULZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrClN3O/c1-3-10(16,4-2)6-14-8-7(11)5-13-9(12)15-8/h5,16H,3-4,6H2,1-2H3,(H,13,14,15).
What are the key properties of 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol?
3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol has a molecular weight of 308.61 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pentan-3-ol is sourced from PubChem (CID 79072822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).