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

C24H23N3O5 — CID 18940661

IUPACethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)C1N(Cc2ccc3c(c2)OCO3)C2=NC=CC2=CN1c1ccc(OC)cc1
InChIInChI=1S/C24H23N3O5/c1-3-30-24(28)23-26(18-5-7-19(29-2)8-6-18)14-17-10-11-25-22(17)27(23)13-16-4-9-20-21(12-16)32-15-31-20/h4-12,14,23H,3,13,15H2,1-2H3
InChIKeyNBKKYJCEUBQQIX-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.44
Rot. Bonds6

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

ethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate (PubChem CID 18940661) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is ethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
PubChem CID18940661
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Nameethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)C1N(Cc2ccc3c(c2)OCO3)C2=NC=CC2=CN1c1ccc(OC)cc1
InChIInChI=1S/C24H23N3O5/c1-3-30-24(28)23-26(18-5-7-19(29-2)8-6-18)14-17-10-11-25-22(17)27(23)13-16-4-9-20-21(12-16)32-15-31-20/h4-12,14,23H,3,13,15H2,1-2H3
InChIKeyNBKKYJCEUBQQIX-UHFFFAOYSA-N
XLogP3.44
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 1265374
ethyl 1-(1,3-benzodioxol-5-yl)-5-methoxyindole-2-carboxylate
CID 101012963
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360
2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 40775303
(2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 95052455
ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422633
(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689397
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one
CID 59296766
2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 40774799
2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 1288470

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate (CID 18940661) is ethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)C1N(Cc2ccc3c(c2)OCO3)C2=NC=CC2=CN1c1ccc(OC)cc1.
What is the InChIKey of ethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is NBKKYJCEUBQQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-3-30-24(28)23-26(18-5-7-19(29-2)8-6-18)14-17-10-11-25-22(17)27(23)13-16-4-9-20-21(12-16)32-15-31-20/h4-12,14,23H,3,13,15H2,1-2H3.
What are the key properties of ethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate?
ethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 18940661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).