N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide

C24H27FN8O3 — CID 143547961

About N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide

N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide (PubChem CID 143547961) has the molecular formula C24H27FN8O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide.

Molecular Properties

• Compound Name: N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide
• PubChem CID: 143547961
• Molecular Formula: C24H27FN8O3
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.22
• IUPAC Name: N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide
• SMILES: [H]/N=C(\N)c1ccc(NC(/C(=N/N(C)c2ncccn2)NC=O)c2ccc(OCCF)c(OC)c2)cc1
• InChI: InChI=1S/C24H27FN8O3/c1-33(24-28-11-3-12-29-24)32-23(30-15-34)21(31-18-7-4-16(5-8-18)22(26)27)17-6-9-19(36-13-10-25)20(14-17)35-2/h3-9,11-12,14-15,21,31H,10,13H2,1-2H3,(H3,26,27)(H,30,32,34)
• InChIKey: BCSAWIXGYYLCIU-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 150.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide?

The IUPAC name of N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide (CID 143547961) is N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide.

What is the SMILES notation for N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide?

The canonical SMILES for N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide is [H]/N=C(\N)c1ccc(NC(/C(=N/N(C)c2ncccn2)NC=O)c2ccc(OCCF)c(OC)c2)cc1.

What is the InChIKey of N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide?

The InChIKey is BCSAWIXGYYLCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O3/c1-33(24-28-11-3-12-29-24)32-23(30-15-34)21(31-18-7-4-16(5-8-18)22(26)27)17-6-9-19(36-13-10-25)20(14-17)35-2/h3-9,11-12,14-15,21,31H,10,13H2,1-2H3,(H3,26,27)(H,30,32,34).

What are the key properties of N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide?

N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide has a molecular weight of 494.53 g/mol, XLogP of 2.47, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-C-[(4-carbamimidoylanilino)-[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-N-[methyl(pyrimidin-2-yl)amino]carbonimidoyl]formamide is sourced from PubChem (CID 143547961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).