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

C16H15N3O3 — CID 135445583

IUPACethyl 5-methyl-4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1
InChIInChI=1S/C16H15N3O3/c1-3-22-16(21)13-10(2)12-14(17-9-18-15(12)20)19(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,17,18,20)
InChIKeyIAKXLMFNPZKCAN-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.20
Rot. Bonds3

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

ethyl 5-methyl-4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135445583) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID135445583
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Nameethyl 5-methyl-4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1
InChIInChI=1S/C16H15N3O3/c1-3-22-16(21)13-10(2)12-14(17-9-18-15(12)20)19(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,17,18,20)
InChIKeyIAKXLMFNPZKCAN-UHFFFAOYSA-N
XLogP2.20
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 135445583) is ethyl 5-methyl-4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IAKXLMFNPZKCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-3-22-16(21)13-10(2)12-14(17-9-18-15(12)20)19(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,17,18,20).
What are the key properties of ethyl 5-methyl-4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135445583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).