acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide

C27H30FN9O6 — CID 162329274

About acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide

acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide (PubChem CID 162329274) has the molecular formula C27H30FN9O6 and a molecular weight of 595.59 g/mol. Its IUPAC name is acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide
• PubChem CID: 162329274
• Molecular Formula: C27H30FN9O6
• Molecular Weight: 595.59 g/mol
• Exact Mass: 595.23
• IUPAC Name: acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(NC(c2nn(-c3ncccn3)c(=O)[nH]2)c2cc(OC)cc(OCC(=O)N(C)C)c2F)cc1
• InChI: InChI=1S/C25H26FN9O4.C2H4O2/c1-34(2)19(36)13-39-18-12-16(38-3)11-17(20(18)26)21(31-15-7-5-14(6-8-15)22(27)28)23-32-25(37)35(33-23)24-29-9-4-10-30-24;1-2(3)4/h4-12,21,31H,13H2,1-3H3,(H3,27,28)(H,32,33,37);1H3,(H,3,4)
• InChIKey: CLARINYWSUGXNW-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 214.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide?

The IUPAC name of acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide (CID 162329274) is acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide.

What is the SMILES notation for acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide?

The canonical SMILES for acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide is CC(=O)O.[H]/N=C(\N)c1ccc(NC(c2nn(-c3ncccn3)c(=O)[nH]2)c2cc(OC)cc(OCC(=O)N(C)C)c2F)cc1.

What is the InChIKey of acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide?

The InChIKey is CLARINYWSUGXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9O4.C2H4O2/c1-34(2)19(36)13-39-18-12-16(38-3)11-17(20(18)26)21(31-15-7-5-14(6-8-15)22(27)28)23-32-25(37)35(33-23)24-29-9-4-10-30-24;1-2(3)4/h4-12,21,31H,13H2,1-3H3,(H3,27,28)(H,32,33,37);1H3,(H,3,4).

What are the key properties of acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide?

acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide has a molecular weight of 595.59 g/mol, XLogP of 1.54, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[3-[(4-carbamimidoylanilino)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-methoxyphenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 162329274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).