4-N-(4,6-dimethoxypyrimidin-2-yl)-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,1-N-bis(4-methoxyphenyl)cyclohexa-1,5-diene-1,4-diamine

C46H45N5O6 — CID 175943810

About 4-N-(4,6-dimethoxypyrimidin-2-yl)-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,1-N-bis(4-methoxyphenyl)cyclohexa-1,5-diene-1,4-diamine

4-N-(4,6-dimethoxypyrimidin-2-yl)-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,1-N-bis(4-methoxyphenyl)cyclohexa-1,5-diene-1,4-diamine (PubChem CID 175943810) has the molecular formula C46H45N5O6 and a molecular weight of 763.89 g/mol. Its IUPAC name is 4-N-(4,6-dimethoxypyrimidin-2-yl)-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,1-N-bis(4-methoxyphenyl)cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4,6-dimethoxypyrimidin-2-yl)-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,1-N-bis(4-methoxyphenyl)cyclohexa-1,5-diene-1,4-diamine
• PubChem CID: 175943810
• Molecular Formula: C46H45N5O6
• Molecular Weight: 763.89 g/mol
• Exact Mass: 763.34
• IUPAC Name: 4-N-(4,6-dimethoxypyrimidin-2-yl)-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,1-N-bis(4-methoxyphenyl)cyclohexa-1,5-diene-1,4-diamine
• SMILES: COc1ccc(N(C2=CCC(Nc3nc(OC)cc(OC)n3)(c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)C=C2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C46H45N5O6/c1-52-39-19-11-34(12-20-39)50(35-13-21-40(53-2)22-14-35)33-9-7-32(8-10-33)46(49-45-47-43(56-5)31-44(48-45)57-6)29-27-38(28-30-46)51(36-15-23-41(54-3)24-16-36)37-17-25-42(55-4)26-18-37/h7-29,31H,30H2,1-6H3,(H,47,48,49)
• InChIKey: BTPQGOICRVKZLK-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 99.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.89
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-N-(4,6-dimethoxypyrimidin-2-yl)-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,1-N-bis(4-methoxyphenyl)cyclohexa-1,5-diene-1,4-diamine?

The IUPAC name of 4-N-(4,6-dimethoxypyrimidin-2-yl)-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,1-N-bis(4-methoxyphenyl)cyclohexa-1,5-diene-1,4-diamine (CID 175943810) is 4-N-(4,6-dimethoxypyrimidin-2-yl)-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,1-N-bis(4-methoxyphenyl)cyclohexa-1,5-diene-1,4-diamine.

What is the SMILES notation for 4-N-(4,6-dimethoxypyrimidin-2-yl)-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,1-N-bis(4-methoxyphenyl)cyclohexa-1,5-diene-1,4-diamine?

The canonical SMILES for 4-N-(4,6-dimethoxypyrimidin-2-yl)-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,1-N-bis(4-methoxyphenyl)cyclohexa-1,5-diene-1,4-diamine is COc1ccc(N(C2=CCC(Nc3nc(OC)cc(OC)n3)(c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)C=C2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-N-(4,6-dimethoxypyrimidin-2-yl)-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,1-N-bis(4-methoxyphenyl)cyclohexa-1,5-diene-1,4-diamine?

The InChIKey is BTPQGOICRVKZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N5O6/c1-52-39-19-11-34(12-20-39)50(35-13-21-40(53-2)22-14-35)33-9-7-32(8-10-33)46(49-45-47-43(56-5)31-44(48-45)57-6)29-27-38(28-30-46)51(36-15-23-41(54-3)24-16-36)37-17-25-42(55-4)26-18-37/h7-29,31H,30H2,1-6H3,(H,47,48,49).

What are the key properties of 4-N-(4,6-dimethoxypyrimidin-2-yl)-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,1-N-bis(4-methoxyphenyl)cyclohexa-1,5-diene-1,4-diamine?

4-N-(4,6-dimethoxypyrimidin-2-yl)-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,1-N-bis(4-methoxyphenyl)cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 763.89 g/mol, XLogP of 9.99, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4,6-dimethoxypyrimidin-2-yl)-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,1-N-bis(4-methoxyphenyl)cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 175943810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).