(4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate

C14H16N4O5 — CID 606990

IUPAC(4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(N)ncnc2N)cc(OC)c1OC
InChIInChI=1S/C14H16N4O5/c1-20-8-4-7(5-9(21-2)10(8)22-3)14(19)23-11-12(15)17-6-18-13(11)16/h4-6H,1-3H3,(H4,15,16,17,18)
InChIKeyGDRZNNHYGQOKTD-UHFFFAOYSA-N
MW320.31 g/mol
LogP0.89
Rot. Bonds5

About (4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate

(4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate (PubChem CID 606990) has the molecular formula C14H16N4O5 and a molecular weight of 320.31 g/mol. Its IUPAC name is (4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate
PubChem CID606990
Molecular FormulaC14H16N4O5
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Name(4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(N)ncnc2N)cc(OC)c1OC
InChIInChI=1S/C14H16N4O5/c1-20-8-4-7(5-9(21-2)10(8)22-3)14(19)23-11-12(15)17-6-18-13(11)16/h4-6H,1-3H3,(H4,15,16,17,18)
InChIKeyGDRZNNHYGQOKTD-UHFFFAOYSA-N
XLogP0.89
TPSA131.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate (CID 606990) is (4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(N)ncnc2N)cc(OC)c1OC.
What is the InChIKey of (4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate?
The InChIKey is GDRZNNHYGQOKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5/c1-20-8-4-7(5-9(21-2)10(8)22-3)14(19)23-11-12(15)17-6-18-13(11)16/h4-6H,1-3H3,(H4,15,16,17,18).
What are the key properties of (4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate?
(4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate has a molecular weight of 320.31 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 606990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).