ethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C17H17N3O3 — CID 135415999

IUPACethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccc(C)cc1
InChIInChI=1S/C17H17N3O3/c1-4-23-17(22)14-11(3)13-15(18-9-19-16(13)21)20(14)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3,(H,18,19,21)
InChIKeyWRFKLUOZVZBVFN-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.51
Rot. Bonds3

About ethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135415999) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID135415999
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Nameethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccc(C)cc1
InChIInChI=1S/C17H17N3O3/c1-4-23-17(22)14-11(3)13-15(18-9-19-16(13)21)20(14)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3,(H,18,19,21)
InChIKeyWRFKLUOZVZBVFN-UHFFFAOYSA-N
XLogP2.51
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 135415999) is ethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccc(C)cc1.
What is the InChIKey of ethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WRFKLUOZVZBVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-4-23-17(22)14-11(3)13-15(18-9-19-16(13)21)20(14)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3,(H,18,19,21).
What are the key properties of ethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135415999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).