methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate

C23H21N5O3 — CID 177248041

About methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate

methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate (PubChem CID 177248041) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate
• PubChem CID: 177248041
• Molecular Formula: C23H21N5O3
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.16
• IUPAC Name: methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate
• SMILES: COC(=O)c1cc(Oc2c(C)cc(/C=C/C#N)cc2C)nc(NC23CC(C#N)(C2)C3)n1
• InChI: InChI=1S/C23H21N5O3/c1-14-7-16(5-4-6-24)8-15(2)19(14)31-18-9-17(20(29)30-3)26-21(27-18)28-23-10-22(11-23,12-23)13-25/h4-5,7-9H,10-12H2,1-3H3,(H,26,27,28)/b5-4+
• InChIKey: IPJLSHJXTTUEEB-SNAWJCMRSA-N
• XLogP: 4.07
• TPSA: 120.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate?

The IUPAC name of methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate (CID 177248041) is methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate.

What is the SMILES notation for methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate?

The canonical SMILES for methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate is COC(=O)c1cc(Oc2c(C)cc(/C=C/C#N)cc2C)nc(NC23CC(C#N)(C2)C3)n1.

What is the InChIKey of methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate?

The InChIKey is IPJLSHJXTTUEEB-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-14-7-16(5-4-6-24)8-15(2)19(14)31-18-9-17(20(29)30-3)26-21(27-18)28-23-10-22(11-23,12-23)13-25/h4-5,7-9H,10-12H2,1-3H3,(H,26,27,28)/b5-4+.

What are the key properties of methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate?

methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate is sourced from PubChem (CID 177248041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).