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

C23H28N4O6 — CID 12752273

IUPAC5-[[3,5-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(COc2c(OC)cc(Cc3cnc(N)nc3N)cc2OC)cc(OC)c1OC
InChIInChI=1S/C23H28N4O6/c1-28-16-9-14(10-17(29-2)20(16)32-5)12-33-21-18(30-3)7-13(8-19(21)31-4)6-15-11-26-23(25)27-22(15)24/h7-11H,6,12H2,1-5H3,(H4,24,25,26,27)
InChIKeyHETTWAYXYADCHJ-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.85
Rot. Bonds10

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

5-[[3,5-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 12752273) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is 5-[[3,5-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3,5-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID12752273
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name5-[[3,5-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(COc2c(OC)cc(Cc3cnc(N)nc3N)cc2OC)cc(OC)c1OC
InChIInChI=1S/C23H28N4O6/c1-28-16-9-14(10-17(29-2)20(16)32-5)12-33-21-18(30-3)7-13(8-19(21)31-4)6-15-11-26-23(25)27-22(15)24/h7-11H,6,12H2,1-5H3,(H4,24,25,26,27)
InChIKeyHETTWAYXYADCHJ-UHFFFAOYSA-N
XLogP2.85
TPSA133.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3,5-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine (CID 12752273) is 5-[[3,5-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3,5-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3,5-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine is COc1cc(COc2c(OC)cc(Cc3cnc(N)nc3N)cc2OC)cc(OC)c1OC.
What is the InChIKey of 5-[[3,5-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is HETTWAYXYADCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-28-16-9-14(10-17(29-2)20(16)32-5)12-33-21-18(30-3)7-13(8-19(21)31-4)6-15-11-26-23(25)27-22(15)24/h7-11H,6,12H2,1-5H3,(H4,24,25,26,27).
What are the key properties of 5-[[3,5-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3,5-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 456.50 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 12752273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).