tert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline

C71H70ClF3N24O10 — CID 157180898

IUPACtert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline
SMILESCN(C)/C=N/C(=O)c1cc(Oc2ccc(NC(=O)OC(C)(C)C)cc2)ncn1.Cn1ncnc1-c1cc(Oc2ccc(N)cc2)ncn1.Cn1ncnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ncn1.Cn1ncnc1-c1cc(Oc2ccc(NC(=O)OC(C)(C)C)cc2)ncn1
InChIInChI=1S/C21H15ClF3N7O2.C19H23N5O4.C18H20N6O3.C13H12N6O/c1-32-19(28-11-29-32)17-9-18(27-10-26-17)34-14-5-2-12(3-6-14)30-20(33)31-13-4-7-16(22)15(8-13)21(23,24)25;1-19(2,3)28-18(26)23-13-6-8-14(9-7-13)27-16-10-15(20-11-21-16)17(25)22-12-24(4)5;1-18(2,3)27-17(25)23-12-5-7-13(8-6-12)26-15-9-14(19-10-20-15)16-21-11-22-24(16)4;1-19-13(17-8-18-19)11-6-12(16-7-15-11)20-10-4-2-9(14)3-5-10/h2-11H,1H3,(H2,30,31,33);6-12H,1-5H3,(H,23,26);5-11H,1-4H3,(H,23,25);2-8H,14H2,1H3/b;22-12+;;
InChIKeyAOOCSXRKKWZJQZ-RMRBYUAJSA-N
MW1511.95 g/mol
LogP13.78
Rot. Bonds17

About tert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline

tert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 157180898) has the molecular formula C71H70ClF3N24O10 and a molecular weight of 1511.95 g/mol. Its IUPAC name is tert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

Compound Nametert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline
PubChem CID157180898
Molecular FormulaC71H70ClF3N24O10
Molecular Weight1511.95 g/mol
Exact Mass1510.53
IUPAC Nametert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline
SMILESCN(C)/C=N/C(=O)c1cc(Oc2ccc(NC(=O)OC(C)(C)C)cc2)ncn1.Cn1ncnc1-c1cc(Oc2ccc(N)cc2)ncn1.Cn1ncnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ncn1.Cn1ncnc1-c1cc(Oc2ccc(NC(=O)OC(C)(C)C)cc2)ncn1
InChIInChI=1S/C21H15ClF3N7O2.C19H23N5O4.C18H20N6O3.C13H12N6O/c1-32-19(28-11-29-32)17-9-18(27-10-26-17)34-14-5-2-12(3-6-14)30-20(33)31-13-4-7-16(22)15(8-13)21(23,24)25;1-19(2,3)28-18(26)23-13-6-8-14(9-7-13)27-16-10-15(20-11-21-16)17(25)22-12-24(4)5;1-18(2,3)27-17(25)23-12-5-7-13(8-6-12)26-15-9-14(19-10-20-15)16-21-11-22-24(16)4;1-19-13(17-8-18-19)11-6-12(16-7-15-11)20-10-4-2-9(14)3-5-10/h2-11H,1H3,(H2,30,31,33);6-12H,1-5H3,(H,23,26);5-11H,1-4H3,(H,23,25);2-8H,14H2,1H3/b;22-12+;;
InChIKeyAOOCSXRKKWZJQZ-RMRBYUAJSA-N
XLogP13.78
TPSA408.65 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.95
LogP ≤ 513.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline with MolForge

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Related Compounds

1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
tert-butyl N-[3-(6-acetylpyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-(6-cyanopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyaniline
CID 161369963
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 127046650
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
tert-butyl N-[4-(2-amino-6-chloropyrimidin-4-yl)oxyphenyl]carbamate
CID 133057700
4-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143453790
N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide
CID 123983166
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-[(2-methylpyrrol-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11386518
2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide
CID 91122676
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 58917284
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-6-deuterio-N-methyl-N-(trideuteriomethyl)pyridine-2-carboxamide
CID 46213002

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline?
The IUPAC name of tert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline (CID 157180898) is tert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline.
What is the SMILES notation for tert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline?
The canonical SMILES for tert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline is CN(C)/C=N/C(=O)c1cc(Oc2ccc(NC(=O)OC(C)(C)C)cc2)ncn1.Cn1ncnc1-c1cc(Oc2ccc(N)cc2)ncn1.Cn1ncnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ncn1.Cn1ncnc1-c1cc(Oc2ccc(NC(=O)OC(C)(C)C)cc2)ncn1.
What is the InChIKey of tert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline?
The InChIKey is AOOCSXRKKWZJQZ-RMRBYUAJSA-N. The full InChI is InChI=1S/C21H15ClF3N7O2.C19H23N5O4.C18H20N6O3.C13H12N6O/c1-32-19(28-11-29-32)17-9-18(27-10-26-17)34-14-5-2-12(3-6-14)30-20(33)31-13-4-7-16(22)15(8-13)21(23,24)25;1-19(2,3)28-18(26)23-13-6-8-14(9-7-13)27-16-10-15(20-11-21-16)17(25)22-12-24(4)5;1-18(2,3)27-17(25)23-12-5-7-13(8-6-12)26-15-9-14(19-10-20-15)16-21-11-22-24(16)4;1-19-13(17-8-18-19)11-6-12(16-7-15-11)20-10-4-2-9(14)3-5-10/h2-11H,1H3,(H2,30,31,33);6-12H,1-5H3,(H,23,26);5-11H,1-4H3,(H,23,25);2-8H,14H2,1H3/b;22-12+;;.
What are the key properties of tert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline?
tert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 1511.95 g/mol, XLogP of 13.78, 17 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 157180898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).