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

C12H14N4O2 — CID 3078765

IUPAC4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol
SMILESCOc1cc(Cc2cnc(N)nc2N)ccc1O
InChIInChI=1S/C12H14N4O2/c1-18-10-5-7(2-3-9(10)17)4-8-6-15-12(14)16-11(8)13/h2-3,5-6,17H,4H2,1H3,(H4,13,14,15,16)
InChIKeyRMLFIHMTVRNTMS-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.95
Rot. Bonds3

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

4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol (PubChem CID 3078765) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol
PubChem CID3078765
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol
SMILESCOc1cc(Cc2cnc(N)nc2N)ccc1O
InChIInChI=1S/C12H14N4O2/c1-18-10-5-7(2-3-9(10)17)4-8-6-15-12(14)16-11(8)13/h2-3,5-6,17H,4H2,1H3,(H4,13,14,15,16)
InChIKeyRMLFIHMTVRNTMS-UHFFFAOYSA-N
XLogP0.95
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Trimethoprim
CID 5578
Diaveridine
CID 21453
(+-)-Ancymidol
CID 25572
Tetroxoprim
CID 65450
Ormetoprim
CID 23418
2,4-Diamino-5-piperonylpyrimidine
CID 26341
2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-
CID 101067
Trimethoprim lactate
CID 3084396
GW-2580
CID 11617559
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-((3,5-dimethoxyphenyl)methyl)-
CID 88496

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol?
The IUPAC name of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol (CID 3078765) is 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol?
The canonical SMILES for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol is COc1cc(Cc2cnc(N)nc2N)ccc1O.
What is the InChIKey of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol?
The InChIKey is RMLFIHMTVRNTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-18-10-5-7(2-3-9(10)17)4-8-6-15-12(14)16-11(8)13/h2-3,5-6,17H,4H2,1H3,(H4,13,14,15,16).
What are the key properties of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol?
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol has a molecular weight of 246.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol is sourced from PubChem (CID 3078765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).