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

C20H20FN3O4 — CID 66867717

IUPACethyl 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(-c3cc(OC)c(F)cc3OCC3CC3)ncnc12
InChIInChI=1S/C20H20FN3O4/c1-3-27-20(25)13-8-22-19-17(23-10-24-18(13)19)12-6-16(26-2)14(21)7-15(12)28-9-11-4-5-11/h6-8,10-11,22H,3-5,9H2,1-2H3
InChIKeyUQNZGWYDSHRVQO-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.74
Rot. Bonds7

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

ethyl 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 66867717) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is ethyl 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID66867717
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Nameethyl 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(-c3cc(OC)c(F)cc3OCC3CC3)ncnc12
InChIInChI=1S/C20H20FN3O4/c1-3-27-20(25)13-8-22-19-17(23-10-24-18(13)19)12-6-16(26-2)14(21)7-15(12)28-9-11-4-5-11/h6-8,10-11,22H,3-5,9H2,1-2H3
InChIKeyUQNZGWYDSHRVQO-UHFFFAOYSA-N
XLogP3.74
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 66867717) is ethyl 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is CCOC(=O)c1c[nH]c2c(-c3cc(OC)c(F)cc3OCC3CC3)ncnc12.
What is the InChIKey of ethyl 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is UQNZGWYDSHRVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-3-27-20(25)13-8-22-19-17(23-10-24-18(13)19)12-6-16(26-2)14(21)7-15(12)28-9-11-4-5-11/h6-8,10-11,22H,3-5,9H2,1-2H3.
What are the key properties of ethyl 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
ethyl 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 385.40 g/mol, XLogP of 3.74, 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)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 66867717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).