[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate

C21H20ClN5O3 — CID 3273099

About [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate

[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate (PubChem CID 3273099) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
• PubChem CID: 3273099
• Molecular Formula: C21H20ClN5O3
• Molecular Weight: 425.88 g/mol
• Exact Mass: 425.13
• IUPAC Name: [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
• SMILES: Cc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)C=Cc2ccccc2Cl)n1
• InChI: InChI=1S/C21H20ClN5O3/c1-13-10-14(2)24-21(23-13)27-18(11-15(3)26-27)25-19(28)12-30-20(29)9-8-16-6-4-5-7-17(16)22/h4-11H,12H2,1-3H3,(H,25,28)
• InChIKey: BQYIXTSUDFQFOM-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.88
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate?

The IUPAC name of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate (CID 3273099) is [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate.

What is the SMILES notation for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate?

The canonical SMILES for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate is Cc1cc(C)nc(-n2nc(C)cc2NC(=O)COC(=O)C=Cc2ccccc2Cl)n1.

What is the InChIKey of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate?

The InChIKey is BQYIXTSUDFQFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-13-10-14(2)24-21(23-13)27-18(11-15(3)26-27)25-19(28)12-30-20(29)9-8-16-6-4-5-7-17(16)22/h4-11H,12H2,1-3H3,(H,25,28).

What are the key properties of [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate?

[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 425.88 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 3273099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).