4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol

C8H11BrClN3O — CID 79073499

IUPAC4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol
SMILESCC(O)CCNc1nc(Cl)ncc1Br
InChIInChI=1S/C8H11BrClN3O/c1-5(14)2-3-11-7-6(9)4-12-8(10)13-7/h4-5,14H,2-3H2,1H3,(H,11,12,13)
InChIKeyCWTKXUCHYSJNPI-UHFFFAOYSA-N
MW280.55 g/mol
LogP2.08
Rot. Bonds4

About 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol

4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol (PubChem CID 79073499) has the molecular formula C8H11BrClN3O and a molecular weight of 280.55 g/mol. Its IUPAC name is 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol.

Molecular Properties

Compound Name4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol
PubChem CID79073499
Molecular FormulaC8H11BrClN3O
Molecular Weight280.55 g/mol
Exact Mass278.98
IUPAC Name4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol
SMILESCC(O)CCNc1nc(Cl)ncc1Br
InChIInChI=1S/C8H11BrClN3O/c1-5(14)2-3-11-7-6(9)4-12-8(10)13-7/h4-5,14H,2-3H2,1H3,(H,11,12,13)
InChIKeyCWTKXUCHYSJNPI-UHFFFAOYSA-N
XLogP2.08
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.55
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol?
The IUPAC name of 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol (CID 79073499) is 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol.
What is the SMILES notation for 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol?
The canonical SMILES for 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol is CC(O)CCNc1nc(Cl)ncc1Br.
What is the InChIKey of 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol?
The InChIKey is CWTKXUCHYSJNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrClN3O/c1-5(14)2-3-11-7-6(9)4-12-8(10)13-7/h4-5,14H,2-3H2,1H3,(H,11,12,13).
What are the key properties of 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol?
4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol has a molecular weight of 280.55 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol is sourced from PubChem (CID 79073499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).