[4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol

C12H12BrN3O — CID 107232275

IUPAC[4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol
SMILESOCc1ccc(CNc2ncncc2Br)cc1
InChIInChI=1S/C12H12BrN3O/c13-11-6-14-8-16-12(11)15-5-9-1-3-10(7-17)4-2-9/h1-4,6,8,17H,5,7H2,(H,14,15,16)
InChIKeyKYDDZFSDPWLYSL-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.34
Rot. Bonds4

About [4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol

[4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol (PubChem CID 107232275) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is [4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol
PubChem CID107232275
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name[4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol
SMILESOCc1ccc(CNc2ncncc2Br)cc1
InChIInChI=1S/C12H12BrN3O/c13-11-6-14-8-16-12(11)15-5-9-1-3-10(7-17)4-2-9/h1-4,6,8,17H,5,7H2,(H,14,15,16)
InChIKeyKYDDZFSDPWLYSL-UHFFFAOYSA-N
XLogP2.34
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol?
The IUPAC name of [4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol (CID 107232275) is [4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol?
The canonical SMILES for [4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol is OCc1ccc(CNc2ncncc2Br)cc1.
What is the InChIKey of [4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol?
The InChIKey is KYDDZFSDPWLYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c13-11-6-14-8-16-12(11)15-5-9-1-3-10(7-17)4-2-9/h1-4,6,8,17H,5,7H2,(H,14,15,16).
What are the key properties of [4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol?
[4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol has a molecular weight of 294.15 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-bromopyrimidin-4-yl)amino]methyl]phenyl]methanol is sourced from PubChem (CID 107232275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).