2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C25H31Cl2N7O3 — CID 175013484

About 2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 175013484) has the molecular formula C25H31Cl2N7O3 and a molecular weight of 548.48 g/mol. Its IUPAC name is 2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 175013484
• Molecular Formula: C25H31Cl2N7O3
• Molecular Weight: 548.48 g/mol
• Exact Mass: 547.19
• IUPAC Name: 2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• SMILES: CCc1ncnc(CC)c1-n1c(=O)nc(N2CCN(C(=O)O)C(C(C)(C)C)C2C)c2cc(Cl)c(Cl)nc21
• InChI: InChI=1S/C25H31Cl2N7O3/c1-7-16-18(17(8-2)29-12-28-16)34-22-14(11-15(26)20(27)30-22)21(31-23(34)35)32-9-10-33(24(36)37)19(13(32)3)25(4,5)6/h11-13,19H,7-10H2,1-6H3,(H,36,37)
• InChIKey: FVAKYWWTJSXWTQ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 175013484) is 2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is CCc1ncnc(CC)c1-n1c(=O)nc(N2CCN(C(=O)O)C(C(C)(C)C)C2C)c2cc(Cl)c(Cl)nc21.

What is the InChIKey of 2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The InChIKey is FVAKYWWTJSXWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N7O3/c1-7-16-18(17(8-2)29-12-28-16)34-22-14(11-15(26)20(27)30-22)21(31-23(34)35)32-9-10-33(24(36)37)19(13(32)3)25(4,5)6/h11-13,19H,7-10H2,1-6H3,(H,36,37).

What are the key properties of 2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 548.48 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175013484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).