1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea

C24H30Cl2N9O3+ — CID 143611557

About 1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea

1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea (PubChem CID 143611557) has the molecular formula C24H30Cl2N9O3+ and a molecular weight of 563.47 g/mol. Its IUPAC name is 1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea
• PubChem CID: 143611557
• Molecular Formula: C24H30Cl2N9O3+
• Molecular Weight: 563.47 g/mol
• Exact Mass: 562.18
• IUPAC Name: 1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea
• SMILES: COc1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(NC(=O)NCCN3CC[NH+](C)CC3)ncn2)c1Cl
• InChI: InChI=1S/C24H29Cl2N9O3/c1-34-6-8-35(9-7-34)5-4-28-24(36)32-19-10-16(29-14-30-19)15-12-27-13-31-23(15)33-22-20(25)17(37-2)11-18(38-3)21(22)26/h10-14H,4-9H2,1-3H3,(H,27,31,33)(H2,28,29,30,32,36)/p+1
• InChIKey: MMEYHALTWHKHFC-UHFFFAOYSA-O
• XLogP: 1.95
• TPSA: 130.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.47
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea?

The IUPAC name of 1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea (CID 143611557) is 1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea.

What is the SMILES notation for 1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea?

The canonical SMILES for 1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea is COc1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(NC(=O)NCCN3CC[NH+](C)CC3)ncn2)c1Cl.

What is the InChIKey of 1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea?

The InChIKey is MMEYHALTWHKHFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29Cl2N9O3/c1-34-6-8-35(9-7-34)5-4-28-24(36)32-19-10-16(29-14-30-19)15-12-27-13-31-23(15)33-22-20(25)17(37-2)11-18(38-3)21(22)26/h10-14H,4-9H2,1-3H3,(H,27,31,33)(H2,28,29,30,32,36)/p+1.

What are the key properties of 1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea?

1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea has a molecular weight of 563.47 g/mol, XLogP of 1.95, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]-3-[2-(4-methylpiperazin-4-ium-1-yl)ethyl]urea is sourced from PubChem (CID 143611557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).