2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide

C23H21Cl2N5O4 — CID 134457615

About 2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide

2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide (PubChem CID 134457615) has the molecular formula C23H21Cl2N5O4 and a molecular weight of 502.36 g/mol. Its IUPAC name is 2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
• PubChem CID: 134457615
• Molecular Formula: C23H21Cl2N5O4
• Molecular Weight: 502.36 g/mol
• Exact Mass: 501.10
• IUPAC Name: 2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
• SMILES: C=CC(=O)Nc1cccc(C)c1Nc1ncc(NC(=O)c2c(Cl)c(OC)cc(OC)c2Cl)cn1
• InChI: InChI=1S/C23H21Cl2N5O4/c1-5-17(31)29-14-8-6-7-12(2)21(14)30-23-26-10-13(11-27-23)28-22(32)18-19(24)15(33-3)9-16(34-4)20(18)25/h5-11H,1H2,2-4H3,(H,28,32)(H,29,31)(H,26,27,30)
• InChIKey: JRUKYSSMJXAPEH-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.36
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
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 2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?

The IUPAC name of 2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide (CID 134457615) is 2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide.

What is the SMILES notation for 2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?

The canonical SMILES for 2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide is C=CC(=O)Nc1cccc(C)c1Nc1ncc(NC(=O)c2c(Cl)c(OC)cc(OC)c2Cl)cn1.

What is the InChIKey of 2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?

The InChIKey is JRUKYSSMJXAPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O4/c1-5-17(31)29-14-8-6-7-12(2)21(14)30-23-26-10-13(11-27-23)28-22(32)18-19(24)15(33-3)9-16(34-4)20(18)25/h5-11H,1H2,2-4H3,(H,28,32)(H,29,31)(H,26,27,30).

What are the key properties of 2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?

2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide has a molecular weight of 502.36 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 134457615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).