3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol

C11H12N4O — CID 10608757

IUPAC3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol
SMILESNc1ncc(Cc2cccc(O)c2)c(N)n1
InChIInChI=1S/C11H12N4O/c12-10-8(6-14-11(13)15-10)4-7-2-1-3-9(16)5-7/h1-3,5-6,16H,4H2,(H4,12,13,14,15)
InChIKeyQBQBQHCSEMOJAW-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.94
Rot. Bonds2

About 3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol

3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol (PubChem CID 10608757) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol.

Molecular Properties

Compound Name3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol
PubChem CID10608757
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol
SMILESNc1ncc(Cc2cccc(O)c2)c(N)n1
InChIInChI=1S/C11H12N4O/c12-10-8(6-14-11(13)15-10)4-7-2-1-3-9(16)5-7/h1-3,5-6,16H,4H2,(H4,12,13,14,15)
InChIKeyQBQBQHCSEMOJAW-UHFFFAOYSA-N
XLogP0.94
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol?
The IUPAC name of 3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol (CID 10608757) is 3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol.
What is the SMILES notation for 3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol?
The canonical SMILES for 3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol is Nc1ncc(Cc2cccc(O)c2)c(N)n1.
What is the InChIKey of 3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol?
The InChIKey is QBQBQHCSEMOJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c12-10-8(6-14-11(13)15-10)4-7-2-1-3-9(16)5-7/h1-3,5-6,16H,4H2,(H4,12,13,14,15).
What are the key properties of 3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol?
3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol has a molecular weight of 216.24 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-diaminopyrimidin-5-yl)methyl]phenol is sourced from PubChem (CID 10608757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).