tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine

C43H50ClF6N11O4 — CID 167559261

IUPACtert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine
SMILESC/N=C/C(N)=CN.CC(C)(C)OC(=O)NCc1ccc(-c2ccnc(Cl)n2)cc1C(F)(F)F.Cn1cc(Cc2nccc(-c3ccc(CNC(=O)OC(C)(C)C)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C22H24F3N5O2.C17H17ClF3N3O2.C4H9N3/c1-21(2,3)32-20(31)27-12-16-6-5-15(10-17(16)22(23,24)25)18-7-8-26-19(29-18)9-14-11-28-30(4)13-14;1-16(2,3)26-15(25)23-9-11-5-4-10(8-12(11)17(19,20)21)13-6-7-22-14(18)24-13;1-7-3-4(6)2-5/h5-8,10-11,13H,9,12H2,1-4H3,(H,27,31);4-8H,9H2,1-3H3,(H,23,25);2-3H,5-6H2,1H3/b;;4-2?,7-3+
InChIKeyGTHDPXPVDNYLEQ-WRHDEJLESA-N
MW934.39 g/mol
LogP8.80
Rot. Bonds9

About tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine

tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine (PubChem CID 167559261) has the molecular formula C43H50ClF6N11O4 and a molecular weight of 934.39 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine
PubChem CID167559261
Molecular FormulaC43H50ClF6N11O4
Molecular Weight934.39 g/mol
Exact Mass933.36
IUPAC Nametert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine
SMILESC/N=C/C(N)=CN.CC(C)(C)OC(=O)NCc1ccc(-c2ccnc(Cl)n2)cc1C(F)(F)F.Cn1cc(Cc2nccc(-c3ccc(CNC(=O)OC(C)(C)C)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C22H24F3N5O2.C17H17ClF3N3O2.C4H9N3/c1-21(2,3)32-20(31)27-12-16-6-5-15(10-17(16)22(23,24)25)18-7-8-26-19(29-18)9-14-11-28-30(4)13-14;1-16(2,3)26-15(25)23-9-11-5-4-10(8-12(11)17(19,20)21)13-6-7-22-14(18)24-13;1-7-3-4(6)2-5/h5-8,10-11,13H,9,12H2,1-4H3,(H,27,31);4-8H,9H2,1-3H3,(H,23,25);2-3H,5-6H2,1H3/b;;4-2?,7-3+
InChIKeyGTHDPXPVDNYLEQ-WRHDEJLESA-N
XLogP8.80
TPSA210.44 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.39
LogP ≤ 58.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine with MolForge

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Related Compounds

tert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate
CID 118409783
Tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
CID 59588126
3-({5-(1-Methyl-1H-pyrazol-4-yl)-2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyrimidin-4-ylamino}-methyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 121347772
(1-{5-(1-Methyl-1H-pyrazol-4-yl)-2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyrimidin-4-yl}-piperidin-3-ylmethyl)-carbamic acid tert-butyl ester
CID 121347775
tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate
CID 10282591
Tert-butyl 4-[7-[2-(cyclopropylamino)pyridin-4-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperazine-1-carboxylate
CID 17965387
Tert-butyl 4-[7-[2-(2-phenylpropan-2-ylamino)pyridin-4-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperazine-1-carboxylate
CID 17965390
tert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate
CID 18176622
5-(1-(t-butoxycarbonyl)-1,2,3,6-tetrahydropyrid-4-yl)-7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 20816904
5-(1-(t-butoxycarbonyl)piperidin-4-yl)-7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 20816905
5-{7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidin-5-yl}-2-(tert-butoxycarbonyl)-(1R)-2,5-diaza-bicyclo[2.2.1]heptane
CID 20816914
tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 22346585

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine?
The IUPAC name of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine (CID 167559261) is tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine.
What is the SMILES notation for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine?
The canonical SMILES for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine is C/N=C/C(N)=CN.CC(C)(C)OC(=O)NCc1ccc(-c2ccnc(Cl)n2)cc1C(F)(F)F.Cn1cc(Cc2nccc(-c3ccc(CNC(=O)OC(C)(C)C)c(C(F)(F)F)c3)n2)cn1.
What is the InChIKey of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine?
The InChIKey is GTHDPXPVDNYLEQ-WRHDEJLESA-N. The full InChI is InChI=1S/C22H24F3N5O2.C17H17ClF3N3O2.C4H9N3/c1-21(2,3)32-20(31)27-12-16-6-5-15(10-17(16)22(23,24)25)18-7-8-26-19(29-18)9-14-11-28-30(4)13-14;1-16(2,3)26-15(25)23-9-11-5-4-10(8-12(11)17(19,20)21)13-6-7-22-14(18)24-13;1-7-3-4(6)2-5/h5-8,10-11,13H,9,12H2,1-4H3,(H,27,31);4-8H,9H2,1-3H3,(H,23,25);2-3H,5-6H2,1H3/b;;4-2?,7-3+.
What are the key properties of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine?
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine has a molecular weight of 934.39 g/mol, XLogP of 8.80, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;3-methyliminoprop-1-ene-1,2-diamine is sourced from PubChem (CID 167559261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).