tert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C34H35Cl3F6N10O4 — CID 159365347

IUPACtert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Cl)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1.Cc1cc(NCCN(C)C(=O)OC(C)(C)C)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C21H26ClF3N6O3.C13H9Cl2F3N4O/c1-12-10-16(26-8-9-31(5)19(33)34-20(2,3)4)29-17(27-12)30-18(32)28-13-6-7-15(22)14(11-13)21(23,24)25;1-6-4-10(15)21-11(19-6)22-12(23)20-7-2-3-9(14)8(5-7)13(16,17)18/h6-7,10-11H,8-9H2,1-5H3,(H3,26,27,28,29,30,32);2-5H,1H3,(H2,19,20,21,22,23)
InChIKeyLJBBIZRURRFWBH-UHFFFAOYSA-N
MW868.07 g/mol
LogP10.13
Rot. Bonds8

About tert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

tert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 159365347) has the molecular formula C34H35Cl3F6N10O4 and a molecular weight of 868.07 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID159365347
Molecular FormulaC34H35Cl3F6N10O4
Molecular Weight868.07 g/mol
Exact Mass866.18
IUPAC Nametert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(Cl)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1.Cc1cc(NCCN(C)C(=O)OC(C)(C)C)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C21H26ClF3N6O3.C13H9Cl2F3N4O/c1-12-10-16(26-8-9-31(5)19(33)34-20(2,3)4)29-17(27-12)30-18(32)28-13-6-7-15(22)14(11-13)21(23,24)25;1-6-4-10(15)21-11(19-6)22-12(23)20-7-2-3-9(14)8(5-7)13(16,17)18/h6-7,10-11H,8-9H2,1-5H3,(H3,26,27,28,29,30,32);2-5H,1H3,(H2,19,20,21,22,23)
InChIKeyLJBBIZRURRFWBH-UHFFFAOYSA-N
XLogP10.13
TPSA175.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.07
LogP ≤ 510.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 70674989
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 70675477
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524010
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-((4-methyl-6-morpholinopyrimidin-2-yl)methyl)urea
CID 71807465
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-((6-methyl-2-morpholinopyrimidin-4-yl)methyl)urea
CID 72718396
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methylphenyl)quinazolin-4-yl]piperazine-1-carboxamide
CID 166001024
1-[4-[[4-[2-Amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(4-chlorophenyl)urea
CID 46853525
tert-butyl N-[1-[2-amino-6-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 58504513
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-{2-[{2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl}(methyl)amino]ethyl}urea hydrochloride
CID 67535779
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 70673955
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 70673956
2-[4-[6-[4-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 70674070

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of tert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 159365347) is tert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for tert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for tert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Cc1cc(Cl)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1.Cc1cc(NCCN(C)C(=O)OC(C)(C)C)nc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of tert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is LJBBIZRURRFWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N6O3.C13H9Cl2F3N4O/c1-12-10-16(26-8-9-31(5)19(33)34-20(2,3)4)29-17(27-12)30-18(32)28-13-6-7-15(22)14(11-13)21(23,24)25;1-6-4-10(15)21-11(19-6)22-12(23)20-7-2-3-9(14)8(5-7)13(16,17)18/h6-7,10-11H,8-9H2,1-5H3,(H3,26,27,28,29,30,32);2-5H,1H3,(H2,19,20,21,22,23).
What are the key properties of tert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
tert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 868.07 g/mol, XLogP of 10.13, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-6-methylpyrimidin-4-yl]amino]ethyl]-N-methylcarbamate;1-(4-chloro-6-methylpyrimidin-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 159365347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).