4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol

C13H16N4O3 — CID 10423570

IUPAC4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1O
InChIInChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
InChIKeyHPOCGNHBIFZCAN-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.95
Rot. Bonds4

About 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol

4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol (PubChem CID 10423570) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol
PubChem CID10423570
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1O
InChIInChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
InChIKeyHPOCGNHBIFZCAN-UHFFFAOYSA-N
XLogP0.95
TPSA116.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Trimethoprim
CID 5578
Diaveridine
CID 21453
Brodimoprim
CID 68760
Iclaprim
CID 213043
(+-)-Ancymidol
CID 25572
Ormetoprim
CID 23418
Tetroxoprim
CID 65450
5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
CID 10247560
2,4-Diamino-5-piperonylpyrimidine
CID 26341
Trimethoprim lactate
CID 3084396
2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-
CID 101067
Alpha-Hydroxytrimethoprim
CID 44362947

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol (CID 10423570) is 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O.
What is the InChIKey of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol?
The InChIKey is HPOCGNHBIFZCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17).
What are the key properties of 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol?
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol has a molecular weight of 276.30 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 10423570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).