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

C16H23N5O4 — CID 44522587

IUPAC5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine
SMILESCOc1cc(CCCOc2c(N)nc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C16H23N5O4/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)
InChIKeyGCUWFYJCBLIYBK-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.26
Rot. Bonds8

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

5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine (PubChem CID 44522587) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine
PubChem CID44522587
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Name5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine
SMILESCOc1cc(CCCOc2c(N)nc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C16H23N5O4/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)
InChIKeyGCUWFYJCBLIYBK-UHFFFAOYSA-N
XLogP1.26
TPSA140.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.26
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?
The IUPAC name of 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine (CID 44522587) is 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine?
The canonical SMILES for 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine is COc1cc(CCCOc2c(N)nc(N)nc2N)cc(OC)c1OC.
What is the InChIKey of 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine?
The InChIKey is GCUWFYJCBLIYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4/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).
What are the key properties of 5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine?
5-[3-(3,4,5-trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine has a molecular weight of 349.39 g/mol, XLogP of 1.26, 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 is sourced from PubChem (CID 44522587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).