tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene

C56H57Cl4F3N16O6 — CID 160728680

IUPACtert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(N)ccc3C)ncc2Cl)n[nH]1.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2Cl)n[nH]1.Cc1cc(N=C=O)ccc1Cl
InChIInChI=1S/C28H27Cl2F3N8O3.C20H24ClN7O2.C8H6ClNO/c1-14-6-7-17(36-25(42)35-16-8-9-19(29)18(11-16)28(31,32)33)12-21(14)37-24-34-13-20(30)23(38-24)41(22-10-15(2)39-40-22)26(43)44-27(3,4)5;1-11-6-7-13(22)9-15(11)24-18-23-10-14(21)17(25-18)28(16-8-12(2)26-27-16)19(29)30-20(3,4)5;1-6-4-7(10-5-11)2-3-8(6)9/h6-13H,1-5H3,(H,39,40)(H,34,37,38)(H2,35,36,42);6-10H,22H2,1-5H3,(H,26,27)(H,23,24,25);2-4H,1H3
InChIKeyRUAWGWATODWWHV-UHFFFAOYSA-N
MW1248.98 g/mol
LogP16.09
Rot. Bonds11

About tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene

tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene (PubChem CID 160728680) has the molecular formula C56H57Cl4F3N16O6 and a molecular weight of 1248.98 g/mol. Its IUPAC name is tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene.

Molecular Properties

Compound Nametert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene
PubChem CID160728680
Molecular FormulaC56H57Cl4F3N16O6
Molecular Weight1248.98 g/mol
Exact Mass1246.34
IUPAC Nametert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(N)ccc3C)ncc2Cl)n[nH]1.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2Cl)n[nH]1.Cc1cc(N=C=O)ccc1Cl
InChIInChI=1S/C28H27Cl2F3N8O3.C20H24ClN7O2.C8H6ClNO/c1-14-6-7-17(36-25(42)35-16-8-9-19(29)18(11-16)28(31,32)33)12-21(14)37-24-34-13-20(30)23(38-24)41(22-10-15(2)39-40-22)26(43)44-27(3,4)5;1-11-6-7-13(22)9-15(11)24-18-23-10-14(21)17(25-18)28(16-8-12(2)26-27-16)19(29)30-20(3,4)5;1-6-4-7(10-5-11)2-3-8(6)9/h6-13H,1-5H3,(H,39,40)(H,34,37,38)(H2,35,36,42);6-10H,22H2,1-5H3,(H,26,27)(H,23,24,25);2-4H,1H3
InChIKeyRUAWGWATODWWHV-UHFFFAOYSA-N
XLogP16.09
TPSA288.64 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001248.98
LogP ≤ 516.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea
CID 71530369
1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 71536952
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea
CID 71536953
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea
CID 71537243
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea
CID 71537244
1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 71537245
Tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 71537526
tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
CID 71537817
Tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
CID 71537818
Tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 71537819
tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
CID 71537820
tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
CID 71538090

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene?
The IUPAC name of tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene (CID 160728680) is tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene.
What is the SMILES notation for tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene?
The canonical SMILES for tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene is Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(N)ccc3C)ncc2Cl)n[nH]1.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2Cl)n[nH]1.Cc1cc(N=C=O)ccc1Cl.
What is the InChIKey of tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene?
The InChIKey is RUAWGWATODWWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F3N8O3.C20H24ClN7O2.C8H6ClNO/c1-14-6-7-17(36-25(42)35-16-8-9-19(29)18(11-16)28(31,32)33)12-21(14)37-24-34-13-20(30)23(38-24)41(22-10-15(2)39-40-22)26(43)44-27(3,4)5;1-11-6-7-13(22)9-15(11)24-18-23-10-14(21)17(25-18)28(16-8-12(2)26-27-16)19(29)30-20(3,4)5;1-6-4-7(10-5-11)2-3-8(6)9/h6-13H,1-5H3,(H,39,40)(H,34,37,38)(H2,35,36,42);6-10H,22H2,1-5H3,(H,26,27)(H,23,24,25);2-4H,1H3.
What are the key properties of tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene?
tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene has a molecular weight of 1248.98 g/mol, XLogP of 16.09, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene is sourced from PubChem (CID 160728680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).