ethyl 3-amino-5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate;6-(4-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C27H27N5O5 — CID 158187480

About ethyl 3-amino-5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate;6-(4-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

ethyl 3-amino-5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate;6-(4-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 158187480) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is ethyl 3-amino-5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate;6-(4-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: ethyl 3-amino-5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate;6-(4-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 158187480
• Molecular Formula: C27H27N5O5
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.20
• IUPAC Name: ethyl 3-amino-5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate;6-(4-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
• SMILES: CCOC(=O)c1[nH]c(-c2ccc(OC)cc2)cc1N.COc1ccc(-c2cc3nc[nH]c(=O)c3[nH]2)cc1
• InChI: InChI=1S/C14H16N2O3.C13H11N3O2/c1-3-19-14(17)13-11(15)8-12(16-13)9-4-6-10(18-2)7-5-9;1-18-9-4-2-8(3-5-9)10-6-11-12(16-10)13(17)15-7-14-11/h4-8,16H,3,15H2,1-2H3;2-7,16H,1H3,(H,14,15,17)
• InChIKey: FZIAACLXSNYFFY-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 148.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate;6-(4-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of ethyl 3-amino-5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate;6-(4-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 158187480) is ethyl 3-amino-5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate;6-(4-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for ethyl 3-amino-5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate;6-(4-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for ethyl 3-amino-5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate;6-(4-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is CCOC(=O)c1[nH]c(-c2ccc(OC)cc2)cc1N.COc1ccc(-c2cc3nc[nH]c(=O)c3[nH]2)cc1.

What is the InChIKey of ethyl 3-amino-5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate;6-(4-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is FZIAACLXSNYFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3.C13H11N3O2/c1-3-19-14(17)13-11(15)8-12(16-13)9-4-6-10(18-2)7-5-9;1-18-9-4-2-8(3-5-9)10-6-11-12(16-10)13(17)15-7-14-11/h4-8,16H,3,15H2,1-2H3;2-7,16H,1H3,(H,14,15,17).

What are the key properties of ethyl 3-amino-5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate;6-(4-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?

ethyl 3-amino-5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate;6-(4-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 501.54 g/mol, XLogP of 4.38, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate;6-(4-methoxyphenyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 158187480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).