N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-nitrophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C36H36N8O5 — CID 67385617

About N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-nitrophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-nitrophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 67385617) has the molecular formula C36H36N8O5 and a molecular weight of 660.74 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-nitrophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-nitrophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 67385617
• Molecular Formula: C36H36N8O5
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.28
• IUPAC Name: N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-nitrophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cccc([N+](=O)[O-])c3)cn2)cc1
• InChI: InChI=1S/C36H36N8O5/c1-47-30-10-6-25(7-11-30)23-42(24-26-8-12-31(48-2)13-9-26)35-37-21-27(22-38-35)33-32-14-15-43(28-4-3-5-29(20-28)44(45)46)34(32)40-36(39-33)41-16-18-49-19-17-41/h3-13,20-22H,14-19,23-24H2,1-2H3
• InChIKey: JVHUJKQLYHIBHM-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 132.11 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-nitrophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-nitrophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 67385617) is N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-nitrophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-nitrophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-nitrophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cccc([N+](=O)[O-])c3)cn2)cc1.

What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-nitrophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is JVHUJKQLYHIBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O5/c1-47-30-10-6-25(7-11-30)23-42(24-26-8-12-31(48-2)13-9-26)35-37-21-27(22-38-35)33-32-14-15-43(28-4-3-5-29(20-28)44(45)46)34(32)40-36(39-33)41-16-18-49-19-17-41/h3-13,20-22H,14-19,23-24H2,1-2H3.

What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-nitrophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-nitrophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 660.74 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-(3-nitrophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 67385617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).