2-[7-[methyl(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid

C25H22F3N5O6 — CID 90703174

About 2-[7-[methyl(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid

2-[7-[methyl(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (PubChem CID 90703174) has the molecular formula C25H22F3N5O6 and a molecular weight of 545.47 g/mol. Its IUPAC name is 2-[7-[methyl(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[methyl(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
• PubChem CID: 90703174
• Molecular Formula: C25H22F3N5O6
• Molecular Weight: 545.47 g/mol
• Exact Mass: 545.15
• IUPAC Name: 2-[7-[methyl(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
• SMILES: CN(c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc2c1CC(=O)O)C(O)(O)O
• InChI: InChI=1S/C25H22F3N5O6/c1-32(25(37,38)39)22-18(13-20(34)35)21-29-10-11-33(21)19(31-22)12-14-2-8-17(9-3-14)30-23(36)15-4-6-16(7-5-15)24(26,27)28/h2-11,37-39H,12-13H2,1H3,(H,30,36)(H,34,35)
• InChIKey: HOPHUGQIMPWSIA-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 160.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[methyl(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?

The IUPAC name of 2-[7-[methyl(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (CID 90703174) is 2-[7-[methyl(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.

What is the SMILES notation for 2-[7-[methyl(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?

The canonical SMILES for 2-[7-[methyl(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is CN(c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc2c1CC(=O)O)C(O)(O)O.

What is the InChIKey of 2-[7-[methyl(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?

The InChIKey is HOPHUGQIMPWSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O6/c1-32(25(37,38)39)22-18(13-20(34)35)21-29-10-11-33(21)19(31-22)12-14-2-8-17(9-3-14)30-23(36)15-4-6-16(7-5-15)24(26,27)28/h2-11,37-39H,12-13H2,1H3,(H,30,36)(H,34,35).

What are the key properties of 2-[7-[methyl(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?

2-[7-[methyl(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid has a molecular weight of 545.47 g/mol, XLogP of 2.24, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[methyl(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is sourced from PubChem (CID 90703174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).