ethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C16H16N4O2 — CID 71598970

IUPACethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccc(C)c(N)c3)c12
InChIInChI=1S/C16H16N4O2/c1-3-22-16(21)11-7-18-15-13(11)14(19-8-20-15)10-5-4-9(2)12(17)6-10/h4-8H,3,17H2,1-2H3,(H,18,19,20)
InChIKeyKGAFXLBEPZNOQZ-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.69
Rot. Bonds3

About ethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71598970) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71598970
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Nameethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccc(C)c(N)c3)c12
InChIInChI=1S/C16H16N4O2/c1-3-22-16(21)11-7-18-15-13(11)14(19-8-20-15)10-5-4-9(2)12(17)6-10/h4-8H,3,17H2,1-2H3,(H,18,19,20)
InChIKeyKGAFXLBEPZNOQZ-UHFFFAOYSA-N
XLogP2.69
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate 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 ethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71598970) is ethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3ccc(C)c(N)c3)c12.
What is the InChIKey of ethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is KGAFXLBEPZNOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-3-22-16(21)11-7-18-15-13(11)14(19-8-20-15)10-5-4-9(2)12(17)6-10/h4-8H,3,17H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71598970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).