2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine

C26H25ClN6O2 — CID 127029350

About 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine (PubChem CID 127029350) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine
• PubChem CID: 127029350
• Molecular Formula: C26H25ClN6O2
• Molecular Weight: 488.98 g/mol
• Exact Mass: 488.17
• IUPAC Name: 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCOC3c2ccccc2)ccc1-n1cnc(Cl)c1
• InChI: InChI=1S/C26H25ClN6O2/c1-32(2)25-19-10-7-13-35-24(17-8-5-4-6-9-17)23(19)30-26(31-25)29-18-11-12-20(21(14-18)34-3)33-15-22(27)28-16-33/h4-12,14-16,24H,13H2,1-3H3,(H,29,30,31)
• InChIKey: LZOXZXDSTXEKGR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.98
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine (CID 127029350) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine is COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCOC3c2ccccc2)ccc1-n1cnc(Cl)c1.

What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine?

The InChIKey is LZOXZXDSTXEKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c1-32(2)25-19-10-7-13-35-24(17-8-5-4-6-9-17)23(19)30-26(31-25)29-18-11-12-20(21(14-18)34-3)33-15-22(27)28-16-33/h4-12,14-16,24H,13H2,1-3H3,(H,29,30,31).

What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine?

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 488.98 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 127029350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).