methyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate

C21H17N3O3 — CID 167874069

IUPACmethyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C
InChIInChI=1S/C21H17N3O3/c1-24-12-17(18-19(21(25)26-2)22-13-23-20(18)24)14-8-10-16(11-9-14)27-15-6-4-3-5-7-15/h3-13H,1-2H3
InChIKeyFTPGHBVKXFOZBE-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.21
Rot. Bonds4

About methyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate

methyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate (PubChem CID 167874069) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate
PubChem CID167874069
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Namemethyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C
InChIInChI=1S/C21H17N3O3/c1-24-12-17(18-19(21(25)26-2)22-13-23-20(18)24)14-8-10-16(11-9-14)27-15-6-4-3-5-7-15/h3-13H,1-2H3
InChIKeyFTPGHBVKXFOZBE-UHFFFAOYSA-N
XLogP4.21
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate (CID 167874069) is methyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate is COC(=O)c1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C.
What is the InChIKey of methyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate?
The InChIKey is FTPGHBVKXFOZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-24-12-17(18-19(21(25)26-2)22-13-23-20(18)24)14-8-10-16(11-9-14)27-15-6-4-3-5-7-15/h3-13H,1-2H3.
What are the key properties of methyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate?
methyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 167874069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).