methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C26H25FN6O4 — CID 58686139

About methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58686139) has the molecular formula C26H25FN6O4 and a molecular weight of 504.52 g/mol. Its IUPAC name is methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 58686139
• Molecular Formula: C26H25FN6O4
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.19
• IUPAC Name: methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
• SMILES: [H]/N=C(\N)c1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@H]2CCc3cc(C(=O)OC)ccc32)n1
• InChI: InChI=1S/C26H25FN6O4/c1-13-9-14(3-7-18(13)27)12-30-24(34)20-11-21(32-23(31-20)22(28)29)25(35)33-19-8-5-15-10-16(26(36)37-2)4-6-17(15)19/h3-4,6-7,9-11,19H,5,8,12H2,1-2H3,(H3,28,29)(H,30,34)(H,33,35)/t19-/m0/s1
• InChIKey: PQGVSCMHYVZXMU-IBGZPJMESA-N
• XLogP: 2.34
• TPSA: 160.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?

The IUPAC name of methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 58686139) is methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

What is the SMILES notation for methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?

The canonical SMILES for methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is [H]/N=C(\N)c1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@H]2CCc3cc(C(=O)OC)ccc32)n1.

What is the InChIKey of methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?

The InChIKey is PQGVSCMHYVZXMU-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25FN6O4/c1-13-9-14(3-7-18(13)27)12-30-24(34)20-11-21(32-23(31-20)22(28)29)25(35)33-19-8-5-15-10-16(26(36)37-2)4-6-17(15)19/h3-4,6-7,9-11,19H,5,8,12H2,1-2H3,(H3,28,29)(H,30,34)(H,33,35)/t19-/m0/s1.

What are the key properties of methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?

methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 504.52 g/mol, XLogP of 2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 58686139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).