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

C63H52F6N12O8 — CID 157089752

IUPACmethyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
SMILESCOC(=O)Cc1cnc(Cc2ccc(N)cc2)n2ccnc12.COC(=O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12.O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12
InChIInChI=1S/C24H19F3N4O3.C23H17F3N4O3.C16H16N4O2/c1-34-21(32)13-17-14-29-20(31-11-10-28-22(17)31)12-15-2-8-19(9-3-15)30-23(33)16-4-6-18(7-5-16)24(25,26)27;24-23(25,26)17-5-3-15(4-6-17)22(33)29-18-7-1-14(2-8-18)11-19-28-13-16(12-20(31)32)21-27-9-10-30(19)21;1-22-15(21)9-12-10-19-14(20-7-6-18-16(12)20)8-11-2-4-13(17)5-3-11/h2-11,14H,12-13H2,1H3,(H,30,33);1-10,13H,11-12H2,(H,29,33)(H,31,32);2-7,10H,8-9,17H2,1H3
InChIKeyAENHTIUZURZRQO-UHFFFAOYSA-N
MW1219.17 g/mol
LogP10.14
Rot. Bonds16

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

methyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (PubChem CID 157089752) has the molecular formula C63H52F6N12O8 and a molecular weight of 1219.17 g/mol. Its IUPAC name is methyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.

Molecular Properties

Compound Namemethyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
PubChem CID157089752
Molecular FormulaC63H52F6N12O8
Molecular Weight1219.17 g/mol
Exact Mass1218.39
IUPAC Namemethyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
SMILESCOC(=O)Cc1cnc(Cc2ccc(N)cc2)n2ccnc12.COC(=O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12.O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12
InChIInChI=1S/C24H19F3N4O3.C23H17F3N4O3.C16H16N4O2/c1-34-21(32)13-17-14-29-20(31-11-10-28-22(17)31)12-15-2-8-19(9-3-15)30-23(33)16-4-6-18(7-5-16)24(25,26)27;24-23(25,26)17-5-3-15(4-6-17)22(33)29-18-7-1-14(2-8-18)11-19-28-13-16(12-20(31)32)21-27-9-10-30(19)21;1-22-15(21)9-12-10-19-14(20-7-6-18-16(12)20)8-11-2-4-13(17)5-3-11/h2-11,14H,12-13H2,1H3,(H,30,33);1-10,13H,11-12H2,(H,29,33)(H,31,32);2-7,10H,8-9,17H2,1H3
InChIKeyAENHTIUZURZRQO-UHFFFAOYSA-N
XLogP10.14
TPSA264.69 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.17
LogP ≤ 510.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid with MolForge

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Related Compounds

methyl (3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)-1-(4-((4-(trifluoromethyl)pyridin-2-yl)carbamoyl)phenyl)imidazo[1,5-a]pyrazin-8-yl)carbamate
CID 77107055
US10793576, Example 54
CID 146176990
US10793576, Example 55
CID 146176991
US10793576, Example 56
CID 146177042
[5-(4-{[4-(Trifluoromethyl)-benzoyl]amino}benzyl)imidazo[1,2-c]pyrimidin-8-yl]acetic acid
CID 11539743
[7-Chloro-5-(4-{[4-(trifluoromethyl)benzoyl]amino}benzyl)imidazo[1,2-c]pyrimidin-8-yl]acetic acid
CID 11656082
Methyl [5-(4-{[4-(trifluoromethyl)benzoyl]amino}benzyl)imidazo[1,2-c]pyrimidin-8-yl]acetate
CID 57542084
methyl [7-Chloro-5-(4-{[4-(trifluoromethyl)benzoyl]amino}benzyl)imidazo[1,2-c]-pyrimidin-8-yl]acetate
CID 57542085
[4-[[8-(Carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium)
CID 58349316
2-[7-(Dimethylamino)-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
CID 58349317
7-[4-[[4-[2-[3-[(2,6-Difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid
CID 70662625
4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide;formic acid
CID 90311674

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
The IUPAC name of methyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (CID 157089752) is methyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.
What is the SMILES notation for methyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
The canonical SMILES for methyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is COC(=O)Cc1cnc(Cc2ccc(N)cc2)n2ccnc12.COC(=O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12.O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12.
What is the InChIKey of methyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
The InChIKey is AENHTIUZURZRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3.C23H17F3N4O3.C16H16N4O2/c1-34-21(32)13-17-14-29-20(31-11-10-28-22(17)31)12-15-2-8-19(9-3-15)30-23(33)16-4-6-18(7-5-16)24(25,26)27;24-23(25,26)17-5-3-15(4-6-17)22(33)29-18-7-1-14(2-8-18)11-19-28-13-16(12-20(31)32)21-27-9-10-30(19)21;1-22-15(21)9-12-10-19-14(20-7-6-18-16(12)20)8-11-2-4-13(17)5-3-11/h2-11,14H,12-13H2,1H3,(H,30,33);1-10,13H,11-12H2,(H,29,33)(H,31,32);2-7,10H,8-9,17H2,1H3.
What are the key properties of methyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
methyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid has a molecular weight of 1219.17 g/mol, XLogP of 10.14, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-aminophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is sourced from PubChem (CID 157089752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).