Tetroxoprim

C16H22N4O4 — CID 65450

IUPAC5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOCCOC1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC
InChIInChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)
InChIKeyWSWJIZXMAUYHOE-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.60
Rot. Bonds8

About Tetroxoprim

Tetroxoprim (PubChem CID 65450) has the molecular formula C16H22N4O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is 5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound NameTetroxoprim
PubChem CID65450
Molecular FormulaC16H22N4O4
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOCCOC1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC
InChIInChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)
InChIKeyWSWJIZXMAUYHOE-UHFFFAOYSA-N
XLogP0.60
TPSA115.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity349

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Trimethoprim
CID 5578
Diaveridine
CID 21453
Brodimoprim
CID 68760
Iclaprim
CID 213043
Ormetoprim
CID 23418
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
Aditoprime
CID 68755
Metioprim
CID 68590
Trimethoprim lactate
CID 3084396
4-((2,4-Diamino-5-pyrimidinyl)methyl)-2,6-dimethoxyphenol
CID 10423570
2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-
CID 101067

Frequently Asked Questions

What is the IUPAC name of Tetroxoprim?
The IUPAC name of Tetroxoprim (CID 65450) is 5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for Tetroxoprim?
The canonical SMILES for Tetroxoprim is COCCOC1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC.
What is the InChIKey of Tetroxoprim?
The InChIKey is WSWJIZXMAUYHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20).
What are the key properties of Tetroxoprim?
Tetroxoprim has a molecular weight of 334.37 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tetroxoprim is sourced from PubChem (CID 65450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).