(2,4-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate

C14H16N4O5 — CID 606978

IUPAC(2,4-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2cnc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C14H16N4O5/c1-20-8-4-7(5-9(21-2)11(8)22-3)13(19)23-10-6-17-14(16)18-12(10)15/h4-6H,1-3H3,(H4,15,16,17,18)
InChIKeyHKNPDXIBSLFHEJ-UHFFFAOYSA-N
MW320.31 g/mol
LogP0.89
Rot. Bonds5

About (2,4-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate

(2,4-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate (PubChem CID 606978) has the molecular formula C14H16N4O5 and a molecular weight of 320.31 g/mol. Its IUPAC name is (2,4-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(2,4-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate
PubChem CID606978
Molecular FormulaC14H16N4O5
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Name(2,4-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2cnc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C14H16N4O5/c1-20-8-4-7(5-9(21-2)11(8)22-3)13(19)23-10-6-17-14(16)18-12(10)15/h4-6H,1-3H3,(H4,15,16,17,18)
InChIKeyHKNPDXIBSLFHEJ-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

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Frequently Asked Questions

What is the IUPAC name of (2,4-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (2,4-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate (CID 606978) is (2,4-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (2,4-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (2,4-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2cnc(N)nc2N)cc(OC)c1OC.
What is the InChIKey of (2,4-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate?
The InChIKey is HKNPDXIBSLFHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5/c1-20-8-4-7(5-9(21-2)11(8)22-3)13(19)23-10-6-17-14(16)18-12(10)15/h4-6H,1-3H3,(H4,15,16,17,18).
What are the key properties of (2,4-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate?
(2,4-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 (2,4-diaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 606978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).