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

C23H27Cl2N7O3 — CID 135379143

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

4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 135379143) has the molecular formula C23H27Cl2N7O3 and a molecular weight of 520.42 g/mol. Its IUPAC name is 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 135379143
• Molecular Formula: C23H27Cl2N7O3
• Molecular Weight: 520.42 g/mol
• Exact Mass: 519.16
• IUPAC Name: 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• SMILES: CC(C)c1ncnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(Cl)c(Cl)nc21
• InChI: InChI=1S/C23H27Cl2N7O3/c1-11(2)16-18(17(12(3)4)27-10-26-16)32-21-14(8-15(24)19(25)28-21)20(29-22(32)33)31-7-6-30(23(34)35)9-13(31)5/h8,10-13H,6-7,9H2,1-5H3,(H,34,35)
• InChIKey: DZCGRHKRINLINX-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	4.31
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 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 135379143) is 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

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

The canonical SMILES for 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is CC(C)c1ncnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(Cl)c(Cl)nc21.

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

The InChIKey is DZCGRHKRINLINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N7O3/c1-11(2)16-18(17(12(3)4)27-10-26-16)32-21-14(8-15(24)19(25)28-21)20(29-22(32)33)31-7-6-30(23(34)35)9-13(31)5/h8,10-13H,6-7,9H2,1-5H3,(H,34,35).

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

4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 520.42 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,7-dichloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 135379143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).