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

C30H30ClFN6O5 — CID 159948852

About 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

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 (PubChem CID 159948852) has the molecular formula C30H30ClFN6O5 and a molecular weight of 609.06 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159948852
• Molecular Formula: C30H30ClFN6O5
• Molecular Weight: 609.06 g/mol
• Exact Mass: 608.20
• IUPAC Name: 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
• SMILES: CCOC(=O)c1c(C)[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc12.CCOC(=O)c1c(C)[nH]c2c(Cl)ncnc12
• InChI: InChI=1S/C20H20FN3O3.C10H10ClN3O2/c1-3-26-20(25)16-11(2)24-19-17(22-10-23-18(16)19)14-8-13(21)6-7-15(14)27-9-12-4-5-12;1-3-16-10(15)6-5(2)14-8-7(6)12-4-13-9(8)11/h6-8,10,12,24H,3-5,9H2,1-2H3;4,14H,3H2,1-2H3
• InChIKey: OBVNNZQMCNKYPC-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 144.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.06
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1c(C)[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc12.CCOC(=O)c1c(C)[nH]c2c(Cl)ncnc12.

What is the InChIKey of 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?

The InChIKey is OBVNNZQMCNKYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3.C10H10ClN3O2/c1-3-26-20(25)16-11(2)24-19-17(22-10-23-18(16)19)14-8-13(21)6-7-15(14)27-9-12-4-5-12;1-3-16-10(15)6-5(2)14-8-7(6)12-4-13-9(8)11/h6-8,10,12,24H,3-5,9H2,1-2H3;4,14H,3H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 609.06 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159948852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).