3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea

C26H29Cl2N7O4 — CID 87129194

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea (PubChem CID 87129194) has the molecular formula C26H29Cl2N7O4 and a molecular weight of 574.47 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea.

Molecular Properties

• Compound Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea
• PubChem CID: 87129194
• Molecular Formula: C26H29Cl2N7O4
• Molecular Weight: 574.47 g/mol
• Exact Mass: 573.17
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea
• SMILES: COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncn2)c1Cl
• InChI: InChI=1S/C26H29Cl2N7O4/c1-33-9-11-35(12-10-33)25(36)16-5-7-17(8-6-16)31-20-14-21(30-15-29-20)34(2)26(37)32-24-22(27)18(38-3)13-19(39-4)23(24)28/h5-8,13-15H,9-12H2,1-4H3,(H,32,37)(H,29,30,31)
• InChIKey: DIDGFMDMTKVLGA-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.47
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea?

The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea (CID 87129194) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea.

What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea?

The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea is COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncn2)c1Cl.

What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea?

The InChIKey is DIDGFMDMTKVLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N7O4/c1-33-9-11-35(12-10-33)25(36)16-5-7-17(8-6-16)31-20-14-21(30-15-29-20)34(2)26(37)32-24-22(27)18(38-3)13-19(39-4)23(24)28/h5-8,13-15H,9-12H2,1-4H3,(H,32,37)(H,29,30,31).

What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea?

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea has a molecular weight of 574.47 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea is sourced from PubChem (CID 87129194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).