4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C21H22Cl2N6O3 — CID 135378726

About 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 135378726) has the molecular formula C21H22Cl2N6O3 and a molecular weight of 477.35 g/mol. Its IUPAC name is 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 135378726
• Molecular Formula: C21H22Cl2N6O3
• Molecular Weight: 477.35 g/mol
• Exact Mass: 476.11
• IUPAC Name: 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• SMILES: CCc1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(Cl)c(Cl)nc21
• InChI: InChI=1S/C21H22Cl2N6O3/c1-4-15-16(11(2)5-6-24-15)29-19-13(9-14(22)17(23)25-19)18(26-20(29)30)28-8-7-27(21(31)32)10-12(28)3/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,31,32)
• InChIKey: KGGCOUBTWRZWRT-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.35
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
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 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 135378726) is 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

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

The canonical SMILES for 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is CCc1nccc(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-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The InChIKey is KGGCOUBTWRZWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O3/c1-4-15-16(11(2)5-6-24-15)29-19-13(9-14(22)17(23)25-19)18(26-20(29)30)28-8-7-27(21(31)32)10-12(28)3/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,31,32).

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

4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 477.35 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 135378726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).