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

C24H30N4O5 — CID 10434110

IUPAC5-[[3-propoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H30N4O5/c1-5-8-32-19-10-15(9-17-13-27-24(26)28-23(17)25)6-7-18(19)33-14-16-11-20(29-2)22(31-4)21(12-16)30-3/h6-7,10-13H,5,8-9,14H2,1-4H3,(H4,25,26,27,28)
InChIKeyPYIOFTJOOJKVOH-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.63
Rot. Bonds11

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

5-[[3-propoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 10434110) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[[3-propoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-propoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID10434110
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name5-[[3-propoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H30N4O5/c1-5-8-32-19-10-15(9-17-13-27-24(26)28-23(17)25)6-7-18(19)33-14-16-11-20(29-2)22(31-4)21(12-16)30-3/h6-7,10-13H,5,8-9,14H2,1-4H3,(H4,25,26,27,28)
InChIKeyPYIOFTJOOJKVOH-UHFFFAOYSA-N
XLogP3.63
TPSA123.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-propoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-propoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine (CID 10434110) is 5-[[3-propoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-propoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-propoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine is CCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 5-[[3-propoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is PYIOFTJOOJKVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-5-8-32-19-10-15(9-17-13-27-24(26)28-23(17)25)6-7-18(19)33-14-16-11-20(29-2)22(31-4)21(12-16)30-3/h6-7,10-13H,5,8-9,14H2,1-4H3,(H4,25,26,27,28).
What are the key properties of 5-[[3-propoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-propoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 454.53 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-propoxy-4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10434110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).