tert-butyl 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride

C56H68Cl7N14O8P — CID 161227518

About tert-butyl 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride

tert-butyl 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride (PubChem CID 161227518) has the molecular formula C56H68Cl7N14O8P and a molecular weight of 1344.39 g/mol. Its IUPAC name is tert-butyl 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride.

Molecular Properties

• Compound Name: tert-butyl 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride
• PubChem CID: 161227518
• Molecular Formula: C56H68Cl7N14O8P
• Molecular Weight: 1344.39 g/mol
• Exact Mass: 1340.29
• IUPAC Name: tert-butyl 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.O=P(Cl)(Cl)Cl.[C-]#[N+]c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Cl)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(O)c2cc(Cl)c(Cl)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
• InChI: InChI=1S/C28H33Cl2N7O3.C19H17Cl2N5O2.C9H18N2O2.Cl3OP/c1-15(2)19-23(20(16(3)4)33-14-32-19)37-25-17(13-18(29)24(30)34-25)22(21(31-8)26(37)38)35-9-11-36(12-10-35)27(39)40-28(5,6)7;1-8(2)12-15(13(9(3)4)24-7-23-12)26-18-10(6-11(20)17(21)25-18)16(27)14(22-5)19(26)28;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5(2,3)4/h13-16H,9-12H2,1-7H3;6-9,27H,1-4H3;10H,4-7H2,1-3H3
• InChIKey: UYHZFZNAIZAALB-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 241.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.39
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride?

The IUPAC name of tert-butyl 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride (CID 161227518) is tert-butyl 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride.

What is the SMILES notation for tert-butyl 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride?

The canonical SMILES for tert-butyl 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride is CC(C)(C)OC(=O)N1CCNCC1.O=P(Cl)(Cl)Cl.[C-]#[N+]c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(Cl)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(O)c2cc(Cl)c(Cl)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.

What is the InChIKey of tert-butyl 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride?

The InChIKey is UYHZFZNAIZAALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N7O3.C19H17Cl2N5O2.C9H18N2O2.Cl3OP/c1-15(2)19-23(20(16(3)4)33-14-32-19)37-25-17(13-18(29)24(30)34-25)22(21(31-8)26(37)38)35-9-11-36(12-10-35)27(39)40-28(5,6)7;1-8(2)12-15(13(9(3)4)24-7-23-12)26-18-10(6-11(20)17(21)25-18)16(27)14(22-5)19(26)28;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5(2,3)4/h13-16H,9-12H2,1-7H3;6-9,27H,1-4H3;10H,4-7H2,1-3H3;.

What are the key properties of tert-butyl 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride?

tert-butyl 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride has a molecular weight of 1344.39 g/mol, XLogP of 14.96, 7 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one;phosphoryl trichloride is sourced from PubChem (CID 161227518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).