5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine

C22H26N4O5 — CID 11026309

IUPAC5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26N4O5/c1-27-17-8-13(7-15-11-25-22(24)26-21(15)23)5-6-16(17)31-12-14-9-18(28-2)20(30-4)19(10-14)29-3/h5-6,8-11H,7,12H2,1-4H3,(H4,23,24,25,26)
InChIKeyJGBQPWLBLRDKLQ-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.85
Rot. Bonds9

About 5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine

5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 11026309) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID11026309
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26N4O5/c1-27-17-8-13(7-15-11-25-22(24)26-21(15)23)5-6-16(17)31-12-14-9-18(28-2)20(30-4)19(10-14)29-3/h5-6,8-11H,7,12H2,1-4H3,(H4,23,24,25,26)
InChIKeyJGBQPWLBLRDKLQ-UHFFFAOYSA-N
XLogP2.85
TPSA123.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Trimethoprim
CID 5578
Diaveridine
CID 21453
Iclaprim
CID 213043
Ormetoprim
CID 23418
Tetroxoprim
CID 65450
2,4-Diamino-5-piperonylpyrimidine
CID 26341
Trimethoprim lactate
CID 3084396
4-((2,4-Diamino-5-pyrimidinyl)methyl)-2,6-dimethoxyphenol
CID 10423570
2,4-Pyrimidinediamine, 5-((4-ethoxy-3-methoxyphenyl)methyl)-
CID 463109
2,4-Pyrimidinediamine, 5-((3-methoxy-4-(phenylmethoxy)phenyl)methyl)-
CID 463124
Alpha-Hydroxytrimethoprim
CID 44362947
GW-2580
CID 11617559

Frequently Asked Questions

What is the IUPAC name of 5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine (CID 11026309) is 5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is JGBQPWLBLRDKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-27-17-8-13(7-15-11-25-22(24)26-21(15)23)5-6-16(17)31-12-14-9-18(28-2)20(30-4)19(10-14)29-3/h5-6,8-11H,7,12H2,1-4H3,(H4,23,24,25,26).
What are the key properties of 5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 426.47 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11026309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).