(2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin

C26H29Cl2N7O5Sn — CID 145170649

About (2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin

(2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin (PubChem CID 145170649) has the molecular formula C26H29Cl2N7O5Sn and a molecular weight of 709.18 g/mol. Its IUPAC name is (2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin.

Molecular Properties

• Compound Name: (2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin
• PubChem CID: 145170649
• Molecular Formula: C26H29Cl2N7O5Sn
• Molecular Weight: 709.18 g/mol
• Exact Mass: 709.06
• IUPAC Name: (2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin
• SMILES: CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)[Sn]c4c(Cl)c(OC)cc(OC)c4Cl)ncn3)c([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C18H22N7O3.C8H7Cl2O2.Sn/c1-3-23-6-8-24(9-7-23)14-4-5-15(16(10-14)25(27)28)21-17-11-18(20-12-19-17)22(2)13-26;1-11-7-4-8(12-2)6(10)3-5(7)9;/h4-5,10-12H,3,6-9H2,1-2H3,(H,19,20,21);4H,1-2H3
• InChIKey: NFKQREOZZRQNMC-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 126.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.18
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin?

The IUPAC name of (2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin (CID 145170649) is (2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin.

What is the SMILES notation for (2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin?

The canonical SMILES for (2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin is CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)[Sn]c4c(Cl)c(OC)cc(OC)c4Cl)ncn3)c([N+](=O)[O-])c2)CC1.

What is the InChIKey of (2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin?

The InChIKey is NFKQREOZZRQNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N7O3.C8H7Cl2O2.Sn/c1-3-23-6-8-24(9-7-23)14-4-5-15(16(10-14)25(27)28)21-17-11-18(20-12-19-17)22(2)13-26;1-11-7-4-8(12-2)6(10)3-5(7)9;/h4-5,10-12H,3,6-9H2,1-2H3,(H,19,20,21);4H,1-2H3;.

What are the key properties of (2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin?

(2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin has a molecular weight of 709.18 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin is sourced from PubChem (CID 145170649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).