2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine

C81H66Cl4F11N20O8S- — CID 158542760

IUPAC2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Cl)ncc1F.CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Nc2cccc(NS(=O)[O-])c2)ncc1F.CN(c1ccc(N)cc1)c1nc(Cl)ncc1F.CN(c1ccc(N)cc1)c1nc(Cl)ncc1F.CN(c1ccc([N+](=O)[O-])cc1)c1nc(Cl)ncc1F
InChIInChI=1S/C27H23F4N5O4S.C21H16ClF4N3O2.C11H8ClFN4O2.2C11H10ClFN4/c1-36(25-24(28)16-32-26(34-25)33-19-3-2-4-20(15-19)35-41(38)39)21-9-5-17(6-10-21)13-22(37)14-18-7-11-23(12-8-18)40-27(29,30)31;1-29(19-18(23)12-27-20(22)28-19)15-6-2-13(3-7-15)10-16(30)11-14-4-8-17(9-5-14)31-21(24,25)26;1-16(10-9(13)6-14-11(12)15-10)7-2-4-8(5-3-7)17(18)19;2*1-17(8-4-2-7(14)3-5-8)10-9(13)6-15-11(12)16-10/h2-12,15-16,35H,13-14H2,1H3,(H,38,39)(H,32,33,34);2-9,12H,10-11H2,1H3;2-6H,1H3;2*2-6H,14H2,1H3/p-1
InChIKeyAGHYGMKNDOZHAF-UHFFFAOYSA-M
MW1830.41 g/mol
LogP19.06
Rot. Bonds25

About 2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine

2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine (PubChem CID 158542760) has the molecular formula C81H66Cl4F11N20O8S- and a molecular weight of 1830.41 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
PubChem CID158542760
Molecular FormulaC81H66Cl4F11N20O8S-
Molecular Weight1830.41 g/mol
Exact Mass1827.37
IUPAC Name2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Cl)ncc1F.CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Nc2cccc(NS(=O)[O-])c2)ncc1F.CN(c1ccc(N)cc1)c1nc(Cl)ncc1F.CN(c1ccc(N)cc1)c1nc(Cl)ncc1F.CN(c1ccc([N+](=O)[O-])cc1)c1nc(Cl)ncc1F
InChIInChI=1S/C27H23F4N5O4S.C21H16ClF4N3O2.C11H8ClFN4O2.2C11H10ClFN4/c1-36(25-24(28)16-32-26(34-25)33-19-3-2-4-20(15-19)35-41(38)39)21-9-5-17(6-10-21)13-22(37)14-18-7-11-23(12-8-18)40-27(29,30)31;1-29(19-18(23)12-27-20(22)28-19)15-6-2-13(3-7-15)10-16(30)11-14-4-8-17(9-5-14)31-21(24,25)26;1-16(10-9(13)6-14-11(12)15-10)7-2-4-8(5-3-7)17(18)19;2*1-17(8-4-2-7(14)3-5-8)10-9(13)6-15-11(12)16-10/h2-12,15-16,35H,13-14H2,1H3,(H,38,39)(H,32,33,34);2-9,12H,10-11H2,1H3;2-6H,1H3;2*2-6H,14H2,1H3/p-1
InChIKeyAGHYGMKNDOZHAF-UHFFFAOYSA-M
XLogP19.06
TPSA357.07 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001830.41
LogP ≤ 519.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine with MolForge

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Related Compounds

4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
CID 162052260
4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine
CID 157495271
4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine
CID 158334206
1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one
CID 158161368
4-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 160740870
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 159478859
acetyl acetate;4-aminobenzenesulfonamide;2-chloro-5-fluoro-N-[4-(3-fluoropropyl)phenyl]pyrimidin-4-amine;2,4-dichloro-5-fluoropyrimidine;dichloromethane;4-[[5-fluoro-4-[4-(3-fluoropropyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;4-(3-fluoropropyl)aniline;3-fluoropropylbenzene;1-(3-fluoropropyl)-4-nitrobenzene;nitric acid;3-phenylpropan-1-ol
CID 159395497
2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 89428713
N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 90244576
1-(4-aminophenyl)-3-(3-nitrophenyl)propan-2-one;benzene-1,4-diamine;(3-nitrophenyl) cyanate
CID 159160853
N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;deuterio(fluoro)methane;(3S)-1-(2-methoxyethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;oxolane;sulfane
CID 161140380

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The IUPAC name of 2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine (CID 158542760) is 2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine is CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Cl)ncc1F.CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Nc2cccc(NS(=O)[O-])c2)ncc1F.CN(c1ccc(N)cc1)c1nc(Cl)ncc1F.CN(c1ccc(N)cc1)c1nc(Cl)ncc1F.CN(c1ccc([N+](=O)[O-])cc1)c1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
The InChIKey is AGHYGMKNDOZHAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23F4N5O4S.C21H16ClF4N3O2.C11H8ClFN4O2.2C11H10ClFN4/c1-36(25-24(28)16-32-26(34-25)33-19-3-2-4-20(15-19)35-41(38)39)21-9-5-17(6-10-21)13-22(37)14-18-7-11-23(12-8-18)40-27(29,30)31;1-29(19-18(23)12-27-20(22)28-19)15-6-2-13(3-7-15)10-16(30)11-14-4-8-17(9-5-14)31-21(24,25)26;1-16(10-9(13)6-14-11(12)15-10)7-2-4-8(5-3-7)17(18)19;2*1-17(8-4-2-7(14)3-5-8)10-9(13)6-15-11(12)16-10/h2-12,15-16,35H,13-14H2,1H3,(H,38,39)(H,32,33,34);2-9,12H,10-11H2,1H3;2-6H,1H3;2*2-6H,14H2,1H3/p-1.
What are the key properties of 2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine?
2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine has a molecular weight of 1830.41 g/mol, XLogP of 19.06, 25 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;bis(4-N-(2-chloro-5-fluoropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine);5-fluoro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine is sourced from PubChem (CID 158542760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).