bis[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,5-naphthyridin-4-yl] piperazine-1,3-dicarboxylate

C56H52Cl2F2N12O12 — CID 175274608

About bis[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,5-naphthyridin-4-yl] piperazine-1,3-dicarboxylate

bis[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,5-naphthyridin-4-yl] piperazine-1,3-dicarboxylate (PubChem CID 175274608) has the molecular formula C56H52Cl2F2N12O12 and a molecular weight of 1194.01 g/mol. Its IUPAC name is bis[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,5-naphthyridin-4-yl] piperazine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: bis[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,5-naphthyridin-4-yl] piperazine-1,3-dicarboxylate
• PubChem CID: 175274608
• Molecular Formula: C56H52Cl2F2N12O12
• Molecular Weight: 1194.01 g/mol
• Exact Mass: 1192.32
• IUPAC Name: bis[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,5-naphthyridin-4-yl] piperazine-1,3-dicarboxylate
• SMILES: COc1cccc(F)c1-c1nc2c(OC(=O)C3CN(C(=O)Oc4c([N+](=O)[O-])c(=O)n(-c5c(C(C)C)ncnc5C(C)C)c5cc(Cl)c(-c6c(F)cccc6OC)nc45)CCN3)c([N+](=O)[O-])c(=O)n(-c3c(C(C)C)ncnc3C(C)C)c2cc1Cl
• InChI: InChI=1S/C56H52Cl2F2N12O12/c1-24(2)39-47(40(25(3)4)63-22-62-39)69-33-19-28(57)43(37-30(59)13-11-15-35(37)81-9)66-45(33)51(49(53(69)73)71(77)78)83-55(75)32-21-68(18-17-61-32)56(76)84-52-46-34(20-29(58)44(67-46)38-31(60)14-12-16-36(38)82-10)70(54(74)50(52)72(79)80)48-41(26(5)6)64-23-65-42(48)27(7)8/h11-16,19-20,22-27,32,61H,17-18,21H2,1-10H3
• InChIKey: ZSOFFCCNLSYQJK-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 293.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.01
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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 bis[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,5-naphthyridin-4-yl] piperazine-1,3-dicarboxylate?

The IUPAC name of bis[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,5-naphthyridin-4-yl] piperazine-1,3-dicarboxylate (CID 175274608) is bis[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,5-naphthyridin-4-yl] piperazine-1,3-dicarboxylate.

What is the SMILES notation for bis[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,5-naphthyridin-4-yl] piperazine-1,3-dicarboxylate?

The canonical SMILES for bis[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,5-naphthyridin-4-yl] piperazine-1,3-dicarboxylate is COc1cccc(F)c1-c1nc2c(OC(=O)C3CN(C(=O)Oc4c([N+](=O)[O-])c(=O)n(-c5c(C(C)C)ncnc5C(C)C)c5cc(Cl)c(-c6c(F)cccc6OC)nc45)CCN3)c([N+](=O)[O-])c(=O)n(-c3c(C(C)C)ncnc3C(C)C)c2cc1Cl.

What is the InChIKey of bis[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,5-naphthyridin-4-yl] piperazine-1,3-dicarboxylate?

The InChIKey is ZSOFFCCNLSYQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52Cl2F2N12O12/c1-24(2)39-47(40(25(3)4)63-22-62-39)69-33-19-28(57)43(37-30(59)13-11-15-35(37)81-9)66-45(33)51(49(53(69)73)71(77)78)83-55(75)32-21-68(18-17-61-32)56(76)84-52-46-34(20-29(58)44(67-46)38-31(60)14-12-16-36(38)82-10)70(54(74)50(52)72(79)80)48-41(26(5)6)64-23-65-42(48)27(7)8/h11-16,19-20,22-27,32,61H,17-18,21H2,1-10H3.

What are the key properties of bis[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,5-naphthyridin-4-yl] piperazine-1,3-dicarboxylate?

bis[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,5-naphthyridin-4-yl] piperazine-1,3-dicarboxylate has a molecular weight of 1194.01 g/mol, XLogP of 10.29, 15 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,5-naphthyridin-4-yl] piperazine-1,3-dicarboxylate is sourced from PubChem (CID 175274608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).