5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine

C25H25BrN8O4 — CID 168838602

About 5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine

5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine (PubChem CID 168838602) has the molecular formula C25H25BrN8O4 and a molecular weight of 581.43 g/mol. Its IUPAC name is 5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine
• PubChem CID: 168838602
• Molecular Formula: C25H25BrN8O4
• Molecular Weight: 581.43 g/mol
• Exact Mass: 580.12
• IUPAC Name: 5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCOCC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccccc2[N+](=O)[O-])n1
• InChI: InChI=1S/C25H25BrN8O4/c1-32-15-16(13-28-32)17-11-20(23(37-2)12-22(17)33-7-9-38-10-8-33)30-25-27-14-18(26)24(31-25)29-19-5-3-4-6-21(19)34(35)36/h3-6,11-15H,7-10H2,1-2H3,(H2,27,29,30,31)
• InChIKey: AZDIAPSHVJAUAR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.43
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine (CID 168838602) is 5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine is COc1cc(N2CCOCC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccccc2[N+](=O)[O-])n1.

What is the InChIKey of 5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine?

The InChIKey is AZDIAPSHVJAUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN8O4/c1-32-15-16(13-28-32)17-11-20(23(37-2)12-22(17)33-7-9-38-10-8-33)30-25-27-14-18(26)24(31-25)29-19-5-3-4-6-21(19)34(35)36/h3-6,11-15H,7-10H2,1-2H3,(H2,27,29,30,31).

What are the key properties of 5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine?

5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine has a molecular weight of 581.43 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 168838602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).