tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C26H30BrCl2N5O3 — CID 146234941

About tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146234941) has the molecular formula C26H30BrCl2N5O3 and a molecular weight of 611.37 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 146234941
• Molecular Formula: C26H30BrCl2N5O3
• Molecular Weight: 611.37 g/mol
• Exact Mass: 609.09
• IUPAC Name: tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: CC(C)c1cc(Br)ccc1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(Cl)nc21
• InChI: InChI=1S/C26H30BrCl2N5O3/c1-14(2)17-11-16(27)7-8-20(17)34-23-18(12-19(28)21(29)30-23)22(31-24(34)35)33-10-9-32(13-15(33)3)25(36)37-26(4,5)6/h7-8,11-12,14-15H,9-10,13H2,1-6H3
• InChIKey: YQOIXYWTFRTSKL-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.37
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146234941) is tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CC(C)c1cc(Br)ccc1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(Cl)nc21.

What is the InChIKey of tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is YQOIXYWTFRTSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrCl2N5O3/c1-14(2)17-11-16(27)7-8-20(17)34-23-18(12-19(28)21(29)30-23)22(31-24(34)35)33-10-9-32(13-15(33)3)25(36)37-26(4,5)6/h7-8,11-12,14-15H,9-10,13H2,1-6H3.

What are the key properties of tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 611.37 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-(4-bromo-2-propan-2-ylphenyl)-6,7-dichloro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146234941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).