tert-butyl (3S)-4-[6,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-8-oxido-2-oxopyrido[2,3-d]pyrimidin-8-ium-4-yl]-3-methylpiperazine-1-carboxylate

C29H37Cl2N5O4 — CID 167376875

About tert-butyl (3S)-4-[6,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-8-oxido-2-oxopyrido[2,3-d]pyrimidin-8-ium-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[6,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-8-oxido-2-oxopyrido[2,3-d]pyrimidin-8-ium-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 167376875) has the molecular formula C29H37Cl2N5O4 and a molecular weight of 590.55 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-8-oxido-2-oxopyrido[2,3-d]pyrimidin-8-ium-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[6,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-8-oxido-2-oxopyrido[2,3-d]pyrimidin-8-ium-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 167376875
• Molecular Formula: C29H37Cl2N5O4
• Molecular Weight: 590.55 g/mol
• Exact Mass: 589.22
• IUPAC Name: tert-butyl (3S)-4-[6,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-8-oxido-2-oxopyrido[2,3-d]pyrimidin-8-ium-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)[n+]([O-])c21
• InChI: InChI=1S/C29H37Cl2N5O4/c1-16(2)19-10-9-11-20(17(3)4)23(19)35-26-21(14-22(30)24(31)36(26)39)25(32-27(35)37)34-13-12-33(15-18(34)5)28(38)40-29(6,7)8/h9-11,14,16-18H,12-13,15H2,1-8H3/t18-/m0/s1
• InChIKey: XTXCRDOPEHYXDW-SFHVURJKSA-N
• XLogP: 6.02
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.55
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-8-oxido-2-oxopyrido[2,3-d]pyrimidin-8-ium-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[6,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-8-oxido-2-oxopyrido[2,3-d]pyrimidin-8-ium-4-yl]-3-methylpiperazine-1-carboxylate (CID 167376875) is tert-butyl (3S)-4-[6,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-8-oxido-2-oxopyrido[2,3-d]pyrimidin-8-ium-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[6,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-8-oxido-2-oxopyrido[2,3-d]pyrimidin-8-ium-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[6,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-8-oxido-2-oxopyrido[2,3-d]pyrimidin-8-ium-4-yl]-3-methylpiperazine-1-carboxylate is CC(C)c1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)[n+]([O-])c21.

What is the InChIKey of tert-butyl (3S)-4-[6,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-8-oxido-2-oxopyrido[2,3-d]pyrimidin-8-ium-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is XTXCRDOPEHYXDW-SFHVURJKSA-N. The full InChI is InChI=1S/C29H37Cl2N5O4/c1-16(2)19-10-9-11-20(17(3)4)23(19)35-26-21(14-22(30)24(31)36(26)39)25(32-27(35)37)34-13-12-33(15-18(34)5)28(38)40-29(6,7)8/h9-11,14,16-18H,12-13,15H2,1-8H3/t18-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[6,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-8-oxido-2-oxopyrido[2,3-d]pyrimidin-8-ium-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[6,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-8-oxido-2-oxopyrido[2,3-d]pyrimidin-8-ium-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 590.55 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[6,7-dichloro-1-[2,6-di(propan-2-yl)phenyl]-8-oxido-2-oxopyrido[2,3-d]pyrimidin-8-ium-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 167376875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).