5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine

C13H16N4O4 — CID 626130

IUPAC5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine
SMILESCOc1cc(Oc2cnc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C13H16N4O4/c1-18-8-4-7(5-9(19-2)11(8)20-3)21-10-6-16-13(15)17-12(10)14/h4-6H,1-3H3,(H4,14,15,16,17)
InChIKeyWSHKDTFPTISQBN-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.46
Rot. Bonds5

About 5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine

5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine (PubChem CID 626130) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine
PubChem CID626130
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine
SMILESCOc1cc(Oc2cnc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C13H16N4O4/c1-18-8-4-7(5-9(19-2)11(8)20-3)21-10-6-16-13(15)17-12(10)14/h4-6H,1-3H3,(H4,14,15,16,17)
InChIKeyWSHKDTFPTISQBN-UHFFFAOYSA-N
XLogP1.46
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine?
The IUPAC name of 5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine (CID 626130) is 5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine is COc1cc(Oc2cnc(N)nc2N)cc(OC)c1OC.
What is the InChIKey of 5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine?
The InChIKey is WSHKDTFPTISQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-18-8-4-7(5-9(19-2)11(8)20-3)21-10-6-16-13(15)17-12(10)14/h4-6H,1-3H3,(H4,14,15,16,17).
What are the key properties of 5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine?
5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine has a molecular weight of 292.30 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5-trimethoxyphenoxy)pyrimidine-2,4-diamine is sourced from PubChem (CID 626130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).