4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

C24H25FN8O4 — CID 135982140

About 4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (PubChem CID 135982140) has the molecular formula C24H25FN8O4 and a molecular weight of 508.51 g/mol. Its IUPAC name is 4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
• PubChem CID: 135982140
• Molecular Formula: C24H25FN8O4
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.20
• IUPAC Name: 4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(c2nn(-c3ncccn3)c(=O)[nH]2)c2cc(OC)cc(OC[C@H](C)O)c2F)cc1
• InChI: InChI=1S/C24H25FN8O4/c1-13(34)12-37-18-11-16(36-2)10-17(19(18)25)20(30-15-6-4-14(5-7-15)21(26)27)22-31-24(35)33(32-22)23-28-8-3-9-29-23/h3-11,13,20,30,34H,12H2,1-2H3,(H3,26,27)(H,31,32,35)/t13-,20?/m0/s1
• InChIKey: APAKEEDRAMSMFV-SZQRVLIRSA-N
• XLogP: 1.74
• TPSA: 177.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (CID 135982140) is 4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

What is the SMILES notation for 4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The canonical SMILES for 4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(c2nn(-c3ncccn3)c(=O)[nH]2)c2cc(OC)cc(OC[C@H](C)O)c2F)cc1.

What is the InChIKey of 4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The InChIKey is APAKEEDRAMSMFV-SZQRVLIRSA-N. The full InChI is InChI=1S/C24H25FN8O4/c1-13(34)12-37-18-11-16(36-2)10-17(19(18)25)20(30-15-6-4-14(5-7-15)21(26)27)22-31-24(35)33(32-22)23-28-8-3-9-29-23/h3-11,13,20,30,34H,12H2,1-2H3,(H3,26,27)(H,31,32,35)/t13-,20?/m0/s1.

What are the key properties of 4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 508.51 g/mol, XLogP of 1.74, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-fluoro-3-[(2S)-2-hydroxypropoxy]-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 135982140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).