[3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol

C13H16N4O2 — CID 14999834

IUPAC[3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol
SMILESNc1ncc(Cc2cc(CO)cc(CO)c2)c(N)n1
InChIInChI=1S/C13H16N4O2/c14-12-11(5-16-13(15)17-12)4-8-1-9(6-18)3-10(2-8)7-19/h1-3,5,18-19H,4,6-7H2,(H4,14,15,16,17)
InChIKeyLDJJOBOSGIJBCF-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.22
Rot. Bonds4

About [3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol

[3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol (PubChem CID 14999834) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is [3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name[3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol
PubChem CID14999834
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name[3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol
SMILESNc1ncc(Cc2cc(CO)cc(CO)c2)c(N)n1
InChIInChI=1S/C13H16N4O2/c14-12-11(5-16-13(15)17-12)4-8-1-9(6-18)3-10(2-8)7-19/h1-3,5,18-19H,4,6-7H2,(H4,14,15,16,17)
InChIKeyLDJJOBOSGIJBCF-UHFFFAOYSA-N
XLogP0.22
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol?
The IUPAC name of [3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol (CID 14999834) is [3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for [3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for [3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol is Nc1ncc(Cc2cc(CO)cc(CO)c2)c(N)n1.
What is the InChIKey of [3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol?
The InChIKey is LDJJOBOSGIJBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c14-12-11(5-16-13(15)17-12)4-8-1-9(6-18)3-10(2-8)7-19/h1-3,5,18-19H,4,6-7H2,(H4,14,15,16,17).
What are the key properties of [3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol?
[3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol has a molecular weight of 260.30 g/mol, XLogP of 0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-diaminopyrimidin-5-yl)methyl]-5-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 14999834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).