ethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C16H13N3O4 — CID 71599069

IUPACethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccc4c(c3)OCO4)c12
InChIInChI=1S/C16H13N3O4/c1-2-21-16(20)10-6-17-15-13(10)14(18-7-19-15)9-3-4-11-12(5-9)23-8-22-11/h3-7H,2,8H2,1H3,(H,17,18,19)
InChIKeyMIVFGKXUCKNNID-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.53
Rot. Bonds3

About ethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71599069) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71599069
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Nameethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccc4c(c3)OCO4)c12
InChIInChI=1S/C16H13N3O4/c1-2-21-16(20)10-6-17-15-13(10)14(18-7-19-15)9-3-4-11-12(5-9)23-8-22-11/h3-7H,2,8H2,1H3,(H,17,18,19)
InChIKeyMIVFGKXUCKNNID-UHFFFAOYSA-N
XLogP2.53
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71599069) is ethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3ccc4c(c3)OCO4)c12.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is MIVFGKXUCKNNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-2-21-16(20)10-6-17-15-13(10)14(18-7-19-15)9-3-4-11-12(5-9)23-8-22-11/h3-7H,2,8H2,1H3,(H,17,18,19).
What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71599069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).