[4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol

C12H11BrClN3O — CID 106197024

IUPAC[4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol
SMILESOCc1ccc(CNc2ncnc(Cl)c2Br)cc1
InChIInChI=1S/C12H11BrClN3O/c13-10-11(14)16-7-17-12(10)15-5-8-1-3-9(6-18)4-2-8/h1-4,7,18H,5-6H2,(H,15,16,17)
InChIKeyKOEBNWXVKLSWHA-UHFFFAOYSA-N
MW328.60 g/mol
LogP3.00
Rot. Bonds4

About [4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol

[4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol (PubChem CID 106197024) has the molecular formula C12H11BrClN3O and a molecular weight of 328.60 g/mol. Its IUPAC name is [4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol
PubChem CID106197024
Molecular FormulaC12H11BrClN3O
Molecular Weight328.60 g/mol
Exact Mass326.98
IUPAC Name[4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol
SMILESOCc1ccc(CNc2ncnc(Cl)c2Br)cc1
InChIInChI=1S/C12H11BrClN3O/c13-10-11(14)16-7-17-12(10)15-5-8-1-3-9(6-18)4-2-8/h1-4,7,18H,5-6H2,(H,15,16,17)
InChIKeyKOEBNWXVKLSWHA-UHFFFAOYSA-N
XLogP3.00
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol?
The IUPAC name of [4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol (CID 106197024) is [4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol?
The canonical SMILES for [4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol is OCc1ccc(CNc2ncnc(Cl)c2Br)cc1.
What is the InChIKey of [4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol?
The InChIKey is KOEBNWXVKLSWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O/c13-10-11(14)16-7-17-12(10)15-5-8-1-3-9(6-18)4-2-8/h1-4,7,18H,5-6H2,(H,15,16,17).
What are the key properties of [4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol?
[4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol has a molecular weight of 328.60 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-bromo-6-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol is sourced from PubChem (CID 106197024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).