2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate

C98H109Cl6F6N19O16S5 — CID 158661137

IUPAC2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate
SMILESC.C.C.C.C.CN(C)c1nc(SCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(Cl)c1CC(=O)O.COC(=O)Cc1c(Cl)nc(SCc2ccc(N)cc2)nc1N(C)C.COC(=O)Cc1c(Cl)nc(SCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N(C)C.COC(=O)Cc1c(Cl)nc(SCc2ccc([N+](=O)[O-])cc2)nc1Cl.COC(=O)Cc1c(Cl)nc(SCc2ccc([N+](=O)[O-])cc2)nc1N(C)C
InChIInChI=1S/C24H22ClF3N4O3S.C23H20ClF3N4O3S.C16H17ClN4O4S.C16H19ClN4O2S.C14H11Cl2N3O4S.5CH4/c1-32(2)21-18(12-19(33)35-3)20(25)30-23(31-21)36-13-14-4-10-17(11-5-14)29-22(34)15-6-8-16(9-7-15)24(26,27)28;1-31(2)20-17(11-18(32)33)19(24)29-22(30-20)35-12-13-3-9-16(10-4-13)28-21(34)14-5-7-15(8-6-14)23(25,26)27;1-20(2)15-12(8-13(22)25-3)14(17)18-16(19-15)26-9-10-4-6-11(7-5-10)21(23)24;1-21(2)15-12(8-13(22)23-3)14(17)19-16(20-15)24-9-10-4-6-11(18)7-5-10;1-23-11(20)6-10-12(15)17-14(18-13(10)16)24-7-8-2-4-9(5-3-8)19(21)22;;;;;/h4-11H,12-13H2,1-3H3,(H,29,34);3-10H,11-12H2,1-2H3,(H,28,34)(H,32,33);4-7H,8-9H2,1-3H3;4-7H,8-9,18H2,1-3H3;2-5H,6-7H2,1H3;5*1H4
InChIKeyICTUPAANYRGTOT-UHFFFAOYSA-N
MW2296.11 g/mol
LogP23.64
Rot. Bonds35

About 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate

2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate (PubChem CID 158661137) has the molecular formula C98H109Cl6F6N19O16S5 and a molecular weight of 2296.11 g/mol. Its IUPAC name is 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Name2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate
PubChem CID158661137
Molecular FormulaC98H109Cl6F6N19O16S5
Molecular Weight2296.11 g/mol
Exact Mass2291.49
IUPAC Name2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate
SMILESC.C.C.C.C.CN(C)c1nc(SCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(Cl)c1CC(=O)O.COC(=O)Cc1c(Cl)nc(SCc2ccc(N)cc2)nc1N(C)C.COC(=O)Cc1c(Cl)nc(SCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N(C)C.COC(=O)Cc1c(Cl)nc(SCc2ccc([N+](=O)[O-])cc2)nc1Cl.COC(=O)Cc1c(Cl)nc(SCc2ccc([N+](=O)[O-])cc2)nc1N(C)C
InChIInChI=1S/C24H22ClF3N4O3S.C23H20ClF3N4O3S.C16H17ClN4O4S.C16H19ClN4O2S.C14H11Cl2N3O4S.5CH4/c1-32(2)21-18(12-19(33)35-3)20(25)30-23(31-21)36-13-14-4-10-17(11-5-14)29-22(34)15-6-8-16(9-7-15)24(26,27)28;1-31(2)20-17(11-18(32)33)19(24)29-22(30-20)35-12-13-3-9-16(10-4-13)28-21(34)14-5-7-15(8-6-14)23(25,26)27;1-20(2)15-12(8-13(22)25-3)14(17)18-16(19-15)26-9-10-4-6-11(7-5-10)21(23)24;1-21(2)15-12(8-13(22)23-3)14(17)19-16(20-15)24-9-10-4-6-11(18)7-5-10;1-23-11(20)6-10-12(15)17-14(18-13(10)16)24-7-8-2-4-9(5-3-8)19(21)22;;;;;/h4-11H,12-13H2,1-3H3,(H,29,34);3-10H,11-12H2,1-2H3,(H,28,34)(H,32,33);4-7H,8-9H2,1-3H3;4-7H,8-9,18H2,1-3H3;2-5H,6-7H2,1H3;5*1H4
InChIKeyICTUPAANYRGTOT-UHFFFAOYSA-N
XLogP23.64
TPSA454.86 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds35
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002296.11
LogP ≤ 523.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Analyze 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate?
The IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate (CID 158661137) is 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate.
What is the SMILES notation for 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate?
The canonical SMILES for 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate is C.C.C.C.C.CN(C)c1nc(SCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(Cl)c1CC(=O)O.COC(=O)Cc1c(Cl)nc(SCc2ccc(N)cc2)nc1N(C)C.COC(=O)Cc1c(Cl)nc(SCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N(C)C.COC(=O)Cc1c(Cl)nc(SCc2ccc([N+](=O)[O-])cc2)nc1Cl.COC(=O)Cc1c(Cl)nc(SCc2ccc([N+](=O)[O-])cc2)nc1N(C)C.
What is the InChIKey of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate?
The InChIKey is ICTUPAANYRGTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O3S.C23H20ClF3N4O3S.C16H17ClN4O4S.C16H19ClN4O2S.C14H11Cl2N3O4S.5CH4/c1-32(2)21-18(12-19(33)35-3)20(25)30-23(31-21)36-13-14-4-10-17(11-5-14)29-22(34)15-6-8-16(9-7-15)24(26,27)28;1-31(2)20-17(11-18(32)33)19(24)29-22(30-20)35-12-13-3-9-16(10-4-13)28-21(34)14-5-7-15(8-6-14)23(25,26)27;1-20(2)15-12(8-13(22)25-3)14(17)18-16(19-15)26-9-10-4-6-11(7-5-10)21(23)24;1-21(2)15-12(8-13(22)23-3)14(17)19-16(20-15)24-9-10-4-6-11(18)7-5-10;1-23-11(20)6-10-12(15)17-14(18-13(10)16)24-7-8-2-4-9(5-3-8)19(21)22;;;;;/h4-11H,12-13H2,1-3H3,(H,29,34);3-10H,11-12H2,1-2H3,(H,28,34)(H,32,33);4-7H,8-9H2,1-3H3;4-7H,8-9,18H2,1-3H3;2-5H,6-7H2,1H3;5*1H4.
What are the key properties of 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate?
2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate has a molecular weight of 2296.11 g/mol, XLogP of 23.64, 35 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetate;methyl 2-[4,6-dichloro-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 158661137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).