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

C74H57Cl10F6N18O8S- — CID 158965999

IUPAC5-chloro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;2,5-dichloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2,5-dichloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-N-(2,5-dichloropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine;2,4,5-trichloropyrimidine
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Cl)ncc1Cl.CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Nc2cccc(NS(=O)[O-])c2)ncc1Cl.CN(c1ccc(N)cc1)c1nc(Cl)ncc1Cl.CN(c1ccc([N+](=O)[O-])cc1)c1nc(Cl)ncc1Cl.Clc1ncc(Cl)c(Cl)n1
InChIInChI=1S/C27H23ClF3N5O4S.C21H16Cl2F3N3O2.C11H8Cl2N4O2.C11H10Cl2N4.C4HCl3N2/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(22)12-27-20(23)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(12)6-14-11(13)15-10)7-2-4-8(5-3-7)17(18)19;1-17(8-4-2-7(14)3-5-8)10-9(12)6-15-11(13)16-10;5-2-1-8-4(7)9-3(2)6/h2-12,15-16,35H,13-14H2,1H3,(H,38,39)(H,32,33,34);2-9,12H,10-11H2,1H3;2-6H,1H3;2-6H,14H2,1H3;1H/p-1
InChIKeyRHKHHFSXKJPRPG-UHFFFAOYSA-M
MW1826.97 g/mol
LogP20.93
Rot. Bonds23

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

5-chloro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;2,5-dichloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2,5-dichloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-N-(2,5-dichloropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine;2,4,5-trichloropyrimidine (PubChem CID 158965999) has the molecular formula C74H57Cl10F6N18O8S- and a molecular weight of 1826.97 g/mol. Its IUPAC name is 5-chloro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;2,5-dichloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2,5-dichloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-N-(2,5-dichloropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine;2,4,5-trichloropyrimidine.

Molecular Properties

Compound Name5-chloro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;2,5-dichloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2,5-dichloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-N-(2,5-dichloropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine;2,4,5-trichloropyrimidine
PubChem CID158965999
Molecular FormulaC74H57Cl10F6N18O8S-
Molecular Weight1826.97 g/mol
Exact Mass1821.11
IUPAC Name5-chloro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;2,5-dichloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2,5-dichloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-N-(2,5-dichloropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine;2,4,5-trichloropyrimidine
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Cl)ncc1Cl.CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Nc2cccc(NS(=O)[O-])c2)ncc1Cl.CN(c1ccc(N)cc1)c1nc(Cl)ncc1Cl.CN(c1ccc([N+](=O)[O-])cc1)c1nc(Cl)ncc1Cl.Clc1ncc(Cl)c(Cl)n1
InChIInChI=1S/C27H23ClF3N5O4S.C21H16Cl2F3N3O2.C11H8Cl2N4O2.C11H10Cl2N4.C4HCl3N2/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(22)12-27-20(23)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(12)6-14-11(13)15-10)7-2-4-8(5-3-7)17(18)19;1-17(8-4-2-7(14)3-5-8)10-9(12)6-15-11(13)16-10;5-2-1-8-4(7)9-3(2)6/h2-12,15-16,35H,13-14H2,1H3,(H,38,39)(H,32,33,34);2-9,12H,10-11H2,1H3;2-6H,1H3;2-6H,14H2,1H3;1H/p-1
InChIKeyRHKHHFSXKJPRPG-UHFFFAOYSA-M
XLogP20.93
TPSA327.81 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001826.97
LogP ≤ 520.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;2,5-dichloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2,5-dichloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-N-(2,5-dichloropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine;2,4,5-trichloropyrimidine?
The IUPAC name of 5-chloro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;2,5-dichloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2,5-dichloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-N-(2,5-dichloropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine;2,4,5-trichloropyrimidine (CID 158965999) is 5-chloro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;2,5-dichloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2,5-dichloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-N-(2,5-dichloropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine;2,4,5-trichloropyrimidine.
What is the SMILES notation for 5-chloro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;2,5-dichloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2,5-dichloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-N-(2,5-dichloropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine;2,4,5-trichloropyrimidine?
The canonical SMILES for 5-chloro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;2,5-dichloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2,5-dichloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-N-(2,5-dichloropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine;2,4,5-trichloropyrimidine is CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Cl)ncc1Cl.CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1nc(Nc2cccc(NS(=O)[O-])c2)ncc1Cl.CN(c1ccc(N)cc1)c1nc(Cl)ncc1Cl.CN(c1ccc([N+](=O)[O-])cc1)c1nc(Cl)ncc1Cl.Clc1ncc(Cl)c(Cl)n1.
What is the InChIKey of 5-chloro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;2,5-dichloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2,5-dichloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-N-(2,5-dichloropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine;2,4,5-trichloropyrimidine?
The InChIKey is RHKHHFSXKJPRPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23ClF3N5O4S.C21H16Cl2F3N3O2.C11H8Cl2N4O2.C11H10Cl2N4.C4HCl3N2/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(22)12-27-20(23)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(12)6-14-11(13)15-10)7-2-4-8(5-3-7)17(18)19;1-17(8-4-2-7(14)3-5-8)10-9(12)6-15-11(13)16-10;5-2-1-8-4(7)9-3(2)6/h2-12,15-16,35H,13-14H2,1H3,(H,38,39)(H,32,33,34);2-9,12H,10-11H2,1H3;2-6H,1H3;2-6H,14H2,1H3;1H/p-1.
What are the key properties of 5-chloro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;2,5-dichloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2,5-dichloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-N-(2,5-dichloropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine;2,4,5-trichloropyrimidine?
5-chloro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;2,5-dichloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2,5-dichloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-N-(2,5-dichloropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine;2,4,5-trichloropyrimidine has a molecular weight of 1826.97 g/mol, XLogP of 20.93, 23 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine;2,5-dichloro-N-methyl-N-(4-nitrophenyl)pyrimidin-4-amine;1-[4-[(2,5-dichloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-N-(2,5-dichloropyrimidin-4-yl)-4-N-methylbenzene-1,4-diamine;2,4,5-trichloropyrimidine is sourced from PubChem (CID 158965999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).