4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine

C98H94ClF3N24O13S4-4 — CID 158881928

IUPAC4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine
SMILESCC(=O)Cc1ccc(N(C)c2ccnc(Cl)n2)cc1.CC(=O)Cc1ccc(N(C)c2ccnc(Nc3ccccc3NS(=O)[O-])n2)cc1.CC(=O)Cc1ccc(N(C)c2ccnc(Nc3ccccc3NS(=O)[O-])n2)cc1.CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2ccccc2NS(=O)[O-])n1.CN(c1ccc(N)cc1)c1ccnc(Nc2ccccc2NS(=O)[O-])n1
InChIInChI=1S/C27H24F3N5O4S.2C20H21N5O3S.C17H18N6O2S.C14H14ClN3O/c1-35(25-14-15-31-26(33-25)32-23-4-2-3-5-24(23)34-40(37)38)20-10-6-18(7-11-20)16-21(36)17-19-8-12-22(13-9-19)39-27(28,29)30;2*1-14(26)13-15-7-9-16(10-8-15)25(2)19-11-12-21-20(23-19)22-17-5-3-4-6-18(17)24-29(27)28;1-23(13-8-6-12(18)7-9-13)16-10-11-19-17(21-16)20-14-4-2-3-5-15(14)22-26(24)25;1-10(19)9-11-3-5-12(6-4-11)18(2)13-7-8-16-14(15)17-13/h2-15,34H,16-17H2,1H3,(H,37,38)(H,31,32,33);2*3-12,24H,13H2,1-2H3,(H,27,28)(H,21,22,23);2-11,22H,18H2,1H3,(H,24,25)(H,19,20,21);3-8H,9H2,1-2H3/p-4
InChIKeyCWEMNFCIGODYAE-UHFFFAOYSA-J
MW2036.70 g/mol
LogP17.90
Rot. Bonds37

About 4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine

4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine (PubChem CID 158881928) has the molecular formula C98H94ClF3N24O13S4-4 and a molecular weight of 2036.70 g/mol. Its IUPAC name is 4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine.

Molecular Properties

Compound Name4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine
PubChem CID158881928
Molecular FormulaC98H94ClF3N24O13S4-4
Molecular Weight2036.70 g/mol
Exact Mass2034.60
IUPAC Name4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine
SMILESCC(=O)Cc1ccc(N(C)c2ccnc(Cl)n2)cc1.CC(=O)Cc1ccc(N(C)c2ccnc(Nc3ccccc3NS(=O)[O-])n2)cc1.CC(=O)Cc1ccc(N(C)c2ccnc(Nc3ccccc3NS(=O)[O-])n2)cc1.CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2ccccc2NS(=O)[O-])n1.CN(c1ccc(N)cc1)c1ccnc(Nc2ccccc2NS(=O)[O-])n1
InChIInChI=1S/C27H24F3N5O4S.2C20H21N5O3S.C17H18N6O2S.C14H14ClN3O/c1-35(25-14-15-31-26(33-25)32-23-4-2-3-5-24(23)34-40(37)38)20-10-6-18(7-11-20)16-21(36)17-19-8-12-22(13-9-19)39-27(28,29)30;2*1-14(26)13-15-7-9-16(10-8-15)25(2)19-11-12-21-20(23-19)22-17-5-3-4-6-18(17)24-29(27)28;1-23(13-8-6-12(18)7-9-13)16-10-11-19-17(21-16)20-14-4-2-3-5-15(14)22-26(24)25;1-10(19)9-11-3-5-12(6-4-11)18(2)13-7-8-16-14(15)17-13/h2-15,34H,16-17H2,1H3,(H,37,38)(H,31,32,33);2*3-12,24H,13H2,1-2H3,(H,27,28)(H,21,22,23);2-11,22H,18H2,1H3,(H,24,25)(H,19,20,21);3-8H,9H2,1-2H3/p-4
InChIKeyCWEMNFCIGODYAE-UHFFFAOYSA-J
XLogP17.90
TPSA505.39 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds37
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002036.70
LogP ≤ 517.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine?
The IUPAC name of 4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine (CID 158881928) is 4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine.
What is the SMILES notation for 4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine?
The canonical SMILES for 4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine is CC(=O)Cc1ccc(N(C)c2ccnc(Cl)n2)cc1.CC(=O)Cc1ccc(N(C)c2ccnc(Nc3ccccc3NS(=O)[O-])n2)cc1.CC(=O)Cc1ccc(N(C)c2ccnc(Nc3ccccc3NS(=O)[O-])n2)cc1.CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2ccccc2NS(=O)[O-])n1.CN(c1ccc(N)cc1)c1ccnc(Nc2ccccc2NS(=O)[O-])n1.
What is the InChIKey of 4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine?
The InChIKey is CWEMNFCIGODYAE-UHFFFAOYSA-J. The full InChI is InChI=1S/C27H24F3N5O4S.2C20H21N5O3S.C17H18N6O2S.C14H14ClN3O/c1-35(25-14-15-31-26(33-25)32-23-4-2-3-5-24(23)34-40(37)38)20-10-6-18(7-11-20)16-21(36)17-19-8-12-22(13-9-19)39-27(28,29)30;2*1-14(26)13-15-7-9-16(10-8-15)25(2)19-11-12-21-20(23-19)22-17-5-3-4-6-18(17)24-29(27)28;1-23(13-8-6-12(18)7-9-13)16-10-11-19-17(21-16)20-14-4-2-3-5-15(14)22-26(24)25;1-10(19)9-11-3-5-12(6-4-11)18(2)13-7-8-16-14(15)17-13/h2-15,34H,16-17H2,1H3,(H,37,38)(H,31,32,33);2*3-12,24H,13H2,1-2H3,(H,27,28)(H,21,22,23);2-11,22H,18H2,1H3,(H,24,25)(H,19,20,21);3-8H,9H2,1-2H3/p-4.
What are the key properties of 4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine?
4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine has a molecular weight of 2036.70 g/mol, XLogP of 17.90, 37 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-N-methylanilino)-2-[2-(sulfinatoamino)anilino]pyrimidine;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]propan-2-one;bis(4-[N-methyl-4-(2-oxopropyl)anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine);4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinatoamino)anilino]pyrimidine is sourced from PubChem (CID 158881928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).