(2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate

C13H14N4O3 — CID 122601852

IUPAC(2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate
SMILESCCOc1nc(N)nc(OC(=O)c2ccccc2)c1N
InChIInChI=1S/C13H14N4O3/c1-2-19-10-9(14)11(17-13(15)16-10)20-12(18)8-6-4-3-5-7-8/h3-7H,2,14H2,1H3,(H2,15,16,17)
InChIKeyDMIPPZSLXZVULY-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.26
Rot. Bonds4

About (2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate

(2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate (PubChem CID 122601852) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is (2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate.

Molecular Properties

Compound Name(2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate
PubChem CID122601852
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name(2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate
SMILESCCOc1nc(N)nc(OC(=O)c2ccccc2)c1N
InChIInChI=1S/C13H14N4O3/c1-2-19-10-9(14)11(17-13(15)16-10)20-12(18)8-6-4-3-5-7-8/h3-7H,2,14H2,1H3,(H2,15,16,17)
InChIKeyDMIPPZSLXZVULY-UHFFFAOYSA-N
XLogP1.26
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,5-diamino-6-ethoxypyrimidin-4-yl)oxypropan-1-ol
CID 118188233
CID 158970570
CID 158970570
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
4-(2-amino-4-ethoxyquinazolin-6-yl)-N,N-dimethylbenzamide
CID 68599659
methyl 3-(2-amino-4-ethoxypteridin-6-yl)benzoate
CID 68775176
4-ethoxy-6-prop-2-enoxypyrimidine-2,5-diamine
CID 118167358
(4-ethoxyphenyl)methyl benzoate
CID 91595481
4-benzoyloxy-5-ethoxy-2,6-bis(trifluoromethyl)pyridine-3-carboxylic acid
CID 23044847
ethyl 4-[(6-ethoxy-2-pyridinyl)oxy]benzoate
CID 65019360
N-(2,5-diamino-6-methoxypyrimidin-4-yl)benzamide
CID 23829139
ethyl benzoate;phthalic acid
CID 159584831

Frequently Asked Questions

What is the IUPAC name of (2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate?
The IUPAC name of (2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate (CID 122601852) is (2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate.
What is the SMILES notation for (2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate?
The canonical SMILES for (2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate is CCOc1nc(N)nc(OC(=O)c2ccccc2)c1N.
What is the InChIKey of (2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate?
The InChIKey is DMIPPZSLXZVULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-19-10-9(14)11(17-13(15)16-10)20-12(18)8-6-4-3-5-7-8/h3-7H,2,14H2,1H3,(H2,15,16,17).
What are the key properties of (2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate?
(2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate has a molecular weight of 274.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diamino-6-ethoxypyrimidin-4-yl) benzoate is sourced from PubChem (CID 122601852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).