4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol

C11H12N4O2 — CID 14999838

IUPAC4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol
SMILESNc1ncc(Cc2ccc(O)c(O)c2)c(N)n1
InChIInChI=1S/C11H12N4O2/c12-10-7(5-14-11(13)15-10)3-6-1-2-8(16)9(17)4-6/h1-2,4-5,16-17H,3H2,(H4,12,13,14,15)
InChIKeyCFFSXRXUCXYBFG-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.64
Rot. Bonds2

About 4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol

4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol (PubChem CID 14999838) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol
PubChem CID14999838
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol
SMILESNc1ncc(Cc2ccc(O)c(O)c2)c(N)n1
InChIInChI=1S/C11H12N4O2/c12-10-7(5-14-11(13)15-10)3-6-1-2-8(16)9(17)4-6/h1-2,4-5,16-17H,3H2,(H4,12,13,14,15)
InChIKeyCFFSXRXUCXYBFG-UHFFFAOYSA-N
XLogP0.64
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

Diaveridine
CID 21453
Ormetoprim
CID 23418
2,4-Diamino-5-piperonylpyrimidine
CID 26341
2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-
CID 101067
4-((2,4-Diamino-5-pyrimidinyl)methyl)-2,6-dimethoxyphenol
CID 10423570
2,4-Pyrimidinediamine, 5-((4-methoxyphenyl)methyl)-
CID 88462
2,4-Pyrimidinediamine, 5-((4-ethoxy-3-methoxyphenyl)methyl)-
CID 463109
5-Hexyl-2-pyrimidin-2-yloxyphenol
CID 44450156
4-[5-(4-Hydroxyphenyl)pyrimidin-2-yl]phenol
CID 621973
2,4-Pyrimidinediamine, 5-((3-methoxy-4-(2-propenyloxy)phenyl)methyl)-
CID 3078601
3-Demethyltrimethoprim
CID 12849769
5-(2-Isopropyl-4,5-dimethoxybenzyl)pyrimidine-2,4-diamine
CID 11289644

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol (CID 14999838) is 4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol is Nc1ncc(Cc2ccc(O)c(O)c2)c(N)n1.
What is the InChIKey of 4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol?
The InChIKey is CFFSXRXUCXYBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c12-10-7(5-14-11(13)15-10)3-6-1-2-8(16)9(17)4-6/h1-2,4-5,16-17H,3H2,(H4,12,13,14,15).
What are the key properties of 4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol?
4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol has a molecular weight of 232.24 g/mol, XLogP of 0.64, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminopyrimidin-5-yl)methyl]benzene-1,2-diol is sourced from PubChem (CID 14999838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).