4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol

C14H14BrN3O — CID 106196686

IUPAC4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol
SMILESOc1ccc(CNc2cc(Br)nc(C3CC3)n2)cc1
InChIInChI=1S/C14H14BrN3O/c15-12-7-13(18-14(17-12)10-3-4-10)16-8-9-1-5-11(19)6-2-9/h1-2,5-7,10,19H,3-4,8H2,(H,16,17,18)
InChIKeyILAMMHVONAHSLM-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.43
Rot. Bonds4

About 4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol

4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol (PubChem CID 106196686) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol
PubChem CID106196686
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol
SMILESOc1ccc(CNc2cc(Br)nc(C3CC3)n2)cc1
InChIInChI=1S/C14H14BrN3O/c15-12-7-13(18-14(17-12)10-3-4-10)16-8-9-1-5-11(19)6-2-9/h1-2,5-7,10,19H,3-4,8H2,(H,16,17,18)
InChIKeyILAMMHVONAHSLM-UHFFFAOYSA-N
XLogP3.43
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol?
The IUPAC name of 4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol (CID 106196686) is 4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol.
What is the SMILES notation for 4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol?
The canonical SMILES for 4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol is Oc1ccc(CNc2cc(Br)nc(C3CC3)n2)cc1.
What is the InChIKey of 4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol?
The InChIKey is ILAMMHVONAHSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c15-12-7-13(18-14(17-12)10-3-4-10)16-8-9-1-5-11(19)6-2-9/h1-2,5-7,10,19H,3-4,8H2,(H,16,17,18).
What are the key properties of 4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol?
4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol has a molecular weight of 320.19 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-bromo-2-cyclopropylpyrimidin-4-yl)amino]methyl]phenol is sourced from PubChem (CID 106196686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).