5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine

C76H59ClF12N12O12 — CID 159029448

IUPAC5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine
SMILESCc1ccc(N)cc1C(=O)O.Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2F)cc1C(=O)Nc1cnc(Nc2ccccc2)nc1.Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2F)cc1C(=O)O.Cc1ccc([N+](=O)[O-])cc1C(=O)O.Nc1cnc(Nc2ccccc2)nc1.O=C(Cl)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C26H19F4N5O2.C16H11F4NO3.C10H10N4.C8H3ClF4O.C8H7NO4.C8H9NO2/c1-15-7-9-18(33-24(37)21-11-16(26(28,29)30)8-10-22(21)27)12-20(15)23(36)34-19-13-31-25(32-14-19)35-17-5-3-2-4-6-17;1-8-2-4-10(7-11(8)15(23)24)21-14(22)12-6-9(16(18,19)20)3-5-13(12)17;11-8-6-12-10(13-7-8)14-9-4-2-1-3-5-9;9-7(14)5-3-4(8(11,12)13)1-2-6(5)10;1-5-2-3-6(9(12)13)4-7(5)8(10)11;1-5-2-3-6(9)4-7(5)8(10)11/h2-14H,1H3,(H,33,37)(H,34,36)(H,31,32,35);2-7H,1H3,(H,21,22)(H,23,24);1-7H,11H2,(H,12,13,14);1-3H;2-4H,1H3,(H,10,11);2-4H,9H2,1H3,(H,10,11)
InChIKeyJURQZBHJOZIMNH-UHFFFAOYSA-N
MW1595.81 g/mol
LogP18.20
Rot. Bonds15

About 5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine

5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine (PubChem CID 159029448) has the molecular formula C76H59ClF12N12O12 and a molecular weight of 1595.81 g/mol. Its IUPAC name is 5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine.

Molecular Properties

Compound Name5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine
PubChem CID159029448
Molecular FormulaC76H59ClF12N12O12
Molecular Weight1595.81 g/mol
Exact Mass1594.39
IUPAC Name5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine
SMILESCc1ccc(N)cc1C(=O)O.Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2F)cc1C(=O)Nc1cnc(Nc2ccccc2)nc1.Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2F)cc1C(=O)O.Cc1ccc([N+](=O)[O-])cc1C(=O)O.Nc1cnc(Nc2ccccc2)nc1.O=C(Cl)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C26H19F4N5O2.C16H11F4NO3.C10H10N4.C8H3ClF4O.C8H7NO4.C8H9NO2/c1-15-7-9-18(33-24(37)21-11-16(26(28,29)30)8-10-22(21)27)12-20(15)23(36)34-19-13-31-25(32-14-19)35-17-5-3-2-4-6-17;1-8-2-4-10(7-11(8)15(23)24)21-14(22)12-6-9(16(18,19)20)3-5-13(12)17;11-8-6-12-10(13-7-8)14-9-4-2-1-3-5-9;9-7(14)5-3-4(8(11,12)13)1-2-6(5)10;1-5-2-3-6(9(12)13)4-7(5)8(10)11;1-5-2-3-6(9)4-7(5)8(10)11/h2-14H,1H3,(H,33,37)(H,34,36)(H,31,32,35);2-7H,1H3,(H,21,22)(H,23,24);1-7H,11H2,(H,12,13,14);1-3H;2-4H,1H3,(H,10,11);2-4H,9H2,1H3,(H,10,11)
InChIKeyJURQZBHJOZIMNH-UHFFFAOYSA-N
XLogP18.20
TPSA387.07 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001595.81
LogP ≤ 518.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 122456516
5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid;5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 122456816
5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide;5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 122456821
2-[[4-(2,4-Difluorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]carbamoyl]benzoic acid
CID 139990831
5-amino-N-(2-aminopyrimidin-5-yl)-2-methylbenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-nitrobenzamide;N-(2-aminopyrimidin-5-yl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;ethanol;2-methyl-5-nitrobenzoic acid;2-methyl-5-nitrobenzoyl chloride;5-nitropyrimidin-2-amine;pyrimidine-2,5-diamine;3-(trifluoromethyl)benzoyl chloride
CID 157769040
5-amino-2-methyl-N-pyrimidin-5-ylbenzamide;4,6-dichloropyrimidin-5-amine;2-methyl-5-nitrobenzoic acid;2-methyl-5-nitro-N-pyrimidin-5-ylbenzamide;2-methyl-N-pyrimidin-5-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;pyrimidin-5-amine;3-(trifluoromethyl)benzoyl chloride
CID 157975304
2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid
CID 158859879
2-hydroxyethyl 5-amino-2-methylbenzoate;2-hydroxyethyl 5-[[4-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate;bis(2-hydroxyethyl 2-methyl-5-nitrobenzoate);2-methyl-5-nitrobenzoic acid
CID 160453471
1-[5-Amino-2-(4-methylpiperazin-1-yl)phenyl]propan-1-one;2-fluoro-5-nitrobenzoic acid;1-(2-fluoro-5-nitrophenyl)propan-1-one;1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;1-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]propan-1-one
CID 162090284
6-[[4-(2-Acetamidoethylamino)-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid
CID 21081003
6-[[4-[Methyl(pyridin-2-yl)amino]-5-nitropyrimidin-2-yl]amino]naphthalene-1-carboxylic acid
CID 21081004
[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino] thiohypochlorite;N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide;deuterio(fluoro)methane;2-fluoro-4-nitrobenzoic acid
CID 158192882

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine?
The IUPAC name of 5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine (CID 159029448) is 5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine.
What is the SMILES notation for 5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine?
The canonical SMILES for 5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine is Cc1ccc(N)cc1C(=O)O.Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2F)cc1C(=O)Nc1cnc(Nc2ccccc2)nc1.Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2F)cc1C(=O)O.Cc1ccc([N+](=O)[O-])cc1C(=O)O.Nc1cnc(Nc2ccccc2)nc1.O=C(Cl)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine?
The InChIKey is JURQZBHJOZIMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N5O2.C16H11F4NO3.C10H10N4.C8H3ClF4O.C8H7NO4.C8H9NO2/c1-15-7-9-18(33-24(37)21-11-16(26(28,29)30)8-10-22(21)27)12-20(15)23(36)34-19-13-31-25(32-14-19)35-17-5-3-2-4-6-17;1-8-2-4-10(7-11(8)15(23)24)21-14(22)12-6-9(16(18,19)20)3-5-13(12)17;11-8-6-12-10(13-7-8)14-9-4-2-1-3-5-9;9-7(14)5-3-4(8(11,12)13)1-2-6(5)10;1-5-2-3-6(9(12)13)4-7(5)8(10)11;1-5-2-3-6(9)4-7(5)8(10)11/h2-14H,1H3,(H,33,37)(H,34,36)(H,31,32,35);2-7H,1H3,(H,21,22)(H,23,24);1-7H,11H2,(H,12,13,14);1-3H;2-4H,1H3,(H,10,11);2-4H,9H2,1H3,(H,10,11).
What are the key properties of 5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine?
5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine has a molecular weight of 1595.81 g/mol, XLogP of 18.20, 15 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methylbenzoic acid;N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide;5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzoic acid;2-fluoro-5-(trifluoromethyl)benzoyl chloride;2-methyl-5-nitrobenzoic acid;2-N-phenylpyrimidine-2,5-diamine is sourced from PubChem (CID 159029448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).