ethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

C20H21N3O4 — CID 66865733

IUPACethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(-c3cc(OC)ccc3OCC3CC3)ncnc12
InChIInChI=1S/C20H21N3O4/c1-3-26-20(24)15-9-21-19-17(22-11-23-18(15)19)14-8-13(25-2)6-7-16(14)27-10-12-4-5-12/h6-9,11-12,21H,3-5,10H2,1-2H3
InChIKeyNTSPSPIDZSTJGI-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.60
Rot. Bonds7

About ethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

ethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 66865733) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID66865733
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Nameethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(-c3cc(OC)ccc3OCC3CC3)ncnc12
InChIInChI=1S/C20H21N3O4/c1-3-26-20(24)15-9-21-19-17(22-11-23-18(15)19)14-8-13(25-2)6-7-16(14)27-10-12-4-5-12/h6-9,11-12,21H,3-5,10H2,1-2H3
InChIKeyNTSPSPIDZSTJGI-UHFFFAOYSA-N
XLogP3.60
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
CID 66866124
tert-butyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate
CID 123401853
4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66867713
ethyl 4-chloro-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate;ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 159948852
ethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 67956976
4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 158655139
4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66866744
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
CID 142738206
4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 142718675
4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66867346
ethyl 4-chloro-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate;ethyl 4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 160529420
ethyl 4-[2-(cyclopropylmethoxy)-5-ethylphenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 67956688

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 66865733) is ethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is CCOC(=O)c1c[nH]c2c(-c3cc(OC)ccc3OCC3CC3)ncnc12.
What is the InChIKey of ethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is NTSPSPIDZSTJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-3-26-20(24)15-9-21-19-17(22-11-23-18(15)19)14-8-13(25-2)6-7-16(14)27-10-12-4-5-12/h6-9,11-12,21H,3-5,10H2,1-2H3.
What are the key properties of ethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
ethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 66865733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).