(2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

C38H48N6O7 — CID 166675854

About (2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

(2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 166675854) has the molecular formula C38H48N6O7 and a molecular weight of 700.84 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: (2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 166675854
• Molecular Formula: C38H48N6O7
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.36
• IUPAC Name: (2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
• SMILES: COc1ccc(N(C(=O)Oc2c(C)ccc(C)c2C)c2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
• InChI: InChI=1S/C38H48N6O7/c1-25-10-11-26(2)35(27(25)3)51-38(45)44(30-13-12-29(46-5)24-31(30)47-6)34-14-15-39-37(41-34)40-28-22-32(48-7)36(33(23-28)49-8)50-21-9-16-43-19-17-42(4)18-20-43/h10-15,22-24H,9,16-21H2,1-8H3,(H,39,40,41)
• InChIKey: VVCVHLGRCUYNPB-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 119.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of (2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (CID 166675854) is (2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

What is the SMILES notation for (2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

The canonical SMILES for (2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is COc1ccc(N(C(=O)Oc2c(C)ccc(C)c2C)c2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1.

What is the InChIKey of (2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

The InChIKey is VVCVHLGRCUYNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O7/c1-25-10-11-26(2)35(27(25)3)51-38(45)44(30-13-12-29(46-5)24-31(30)47-6)34-14-15-39-37(41-34)40-28-22-32(48-7)36(33(23-28)49-8)50-21-9-16-43-19-17-42(4)18-20-43/h10-15,22-24H,9,16-21H2,1-8H3,(H,39,40,41).

What are the key properties of (2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

(2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 700.84 g/mol, XLogP of 6.53, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 166675854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).