5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride

C16H24ClN5O4 — CID 44522586

IUPAC5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride
SMILESCOc1cc(CCCOc2c(N)nc(N)nc2N)cc(OC)c1OC.Cl
InChIInChI=1S/C16H23N5O4.ClH/c1-22-10-7-9(8-11(23-2)12(10)24-3)5-4-6-25-13-14(17)20-16(19)21-15(13)18;/h7-8H,4-6H2,1-3H3,(H6,17,18,19,20,21);1H
InChIKeyUGXISDCYKYAGNR-UHFFFAOYSA-N
MW385.85 g/mol
LogP1.68
Rot. Bonds8

About 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride

5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride (PubChem CID 44522586) has the molecular formula C16H24ClN5O4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride.

Molecular Properties

Compound Name5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride
PubChem CID44522586
Molecular FormulaC16H24ClN5O4
Molecular Weight385.85 g/mol
Exact Mass385.15
IUPAC Name5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride
SMILESCOc1cc(CCCOc2c(N)nc(N)nc2N)cc(OC)c1OC.Cl
InChIInChI=1S/C16H23N5O4.ClH/c1-22-10-7-9(8-11(23-2)12(10)24-3)5-4-6-25-13-14(17)20-16(19)21-15(13)18;/h7-8H,4-6H2,1-3H3,(H6,17,18,19,20,21);1H
InChIKeyUGXISDCYKYAGNR-UHFFFAOYSA-N
XLogP1.68
TPSA140.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride?
The IUPAC name of 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride (CID 44522586) is 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride.
What is the SMILES notation for 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride?
The canonical SMILES for 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride is COc1cc(CCCOc2c(N)nc(N)nc2N)cc(OC)c1OC.Cl.
What is the InChIKey of 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride?
The InChIKey is UGXISDCYKYAGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4.ClH/c1-22-10-7-9(8-11(23-2)12(10)24-3)5-4-6-25-13-14(17)20-16(19)21-15(13)18;/h7-8H,4-6H2,1-3H3,(H6,17,18,19,20,21);1H.
What are the key properties of 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride?
5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride has a molecular weight of 385.85 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 44522586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).