4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

C19H17N3O5 — CID 71118175

IUPAC4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESCc1[nH]c2c(-c3c(OCC4CC4)ccc4c3OCO4)ncnc2c1C(=O)O
InChIInChI=1S/C19H17N3O5/c1-9-13(19(23)24)15-17(22-9)16(21-7-20-15)14-11(25-6-10-2-3-10)4-5-12-18(14)27-8-26-12/h4-5,7,10,22H,2-3,6,8H2,1H3,(H,23,24)
InChIKeyNFIULQGAHSAOBM-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.15
Rot. Bonds5

About 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid (PubChem CID 71118175) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
PubChem CID71118175
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESCc1[nH]c2c(-c3c(OCC4CC4)ccc4c3OCO4)ncnc2c1C(=O)O
InChIInChI=1S/C19H17N3O5/c1-9-13(19(23)24)15-17(22-9)16(21-7-20-15)14-11(25-6-10-2-3-10)4-5-12-18(14)27-8-26-12/h4-5,7,10,22H,2-3,6,8H2,1H3,(H,23,24)
InChIKeyNFIULQGAHSAOBM-UHFFFAOYSA-N
XLogP3.15
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid with MolForge

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Related Compounds

ethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 66866071
4-(2-Cyclopropylmethoxy-5-fluoro-4-methoxy-phenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 66866404
4-(2-Cyclopropylmethoxy-4-fluoro-5-methoxy-phenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 66866756
4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 66866759
ethyl 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 66867503
4-(2-cyclopropylmethoxy-5-fluoro-4-methoxymethoxy-phenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 66867512
4-(2-Cyclopropylmethoxy-5-fluoro-4-methoxy-phenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid ethyl ester
CID 66867568
4-(2-Cyclopropylmethoxy-4-fluoro-5-methoxy-phenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid ethyl ester
CID 66867717
ethyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate
CID 67033063
(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid
CID 67033065
Ethyl 4-(2-cyclopropylmethoxy-5-fluoro-4-methoxy-phenyl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 67772805
(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 67955599

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid (CID 71118175) is 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid is Cc1[nH]c2c(-c3c(OCC4CC4)ccc4c3OCO4)ncnc2c1C(=O)O.
What is the InChIKey of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The InChIKey is NFIULQGAHSAOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-9-13(19(23)24)15-17(22-9)16(21-7-20-15)14-11(25-6-10-2-3-10)4-5-12-18(14)27-8-26-12/h4-5,7,10,22H,2-3,6,8H2,1H3,(H,23,24).
What are the key properties of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid has a molecular weight of 367.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 71118175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).