tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine

C66H84Cl6F3N15O9 — CID 161182111

IUPACtert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine
SMILESCC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(c2nc(Cl)ncc2Cl)CC1.CC(C)(C)OC(=O)Nc1ccccc1Cc1ncc(Cl)c(N2CCNCC2)n1.CC(C)(C)OC(=O)Nc1ccccc1N.Clc1ncc(Cl)c(Cl)n1.O=C=Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H26ClN5O2.C13H18Cl2N4O2.C11H16N2O2.C10H19NO2.C8H4F3NO.C4HCl3N2/c1-20(2,3)28-19(27)24-16-7-5-4-6-14(16)12-17-23-13-15(21)18(25-17)26-10-8-22-9-11-26;1-13(2,3)21-12(20)19-6-4-18(5-7-19)10-9(14)8-16-11(15)17-10;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-10(2,3)13-9(12)11-7-5-4-6-8-11;9-8(10,11)6-2-1-3-7(4-6)12-5-13;5-2-1-8-4(7)9-3(2)6/h4-7,13,22H,8-12H2,1-3H3,(H,24,27);8H,4-7H2,1-3H3;4-7H,12H2,1-3H3,(H,13,14);4-8H2,1-3H3;1-4H;1H
InChIKeyUSPFCYFWUVTPIA-UHFFFAOYSA-N
MW1501.21 g/mol
LogP16.45
Rot. Bonds7

About tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine

tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine (PubChem CID 161182111) has the molecular formula C66H84Cl6F3N15O9 and a molecular weight of 1501.21 g/mol. Its IUPAC name is tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine.

Molecular Properties

Compound Nametert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine
PubChem CID161182111
Molecular FormulaC66H84Cl6F3N15O9
Molecular Weight1501.21 g/mol
Exact Mass1497.47
IUPAC Nametert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine
SMILESCC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(c2nc(Cl)ncc2Cl)CC1.CC(C)(C)OC(=O)Nc1ccccc1Cc1ncc(Cl)c(N2CCNCC2)n1.CC(C)(C)OC(=O)Nc1ccccc1N.Clc1ncc(Cl)c(Cl)n1.O=C=Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H26ClN5O2.C13H18Cl2N4O2.C11H16N2O2.C10H19NO2.C8H4F3NO.C4HCl3N2/c1-20(2,3)28-19(27)24-16-7-5-4-6-14(16)12-17-23-13-15(21)18(25-17)26-10-8-22-9-11-26;1-13(2,3)21-12(20)19-6-4-18(5-7-19)10-9(14)8-16-11(15)17-10;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-10(2,3)13-9(12)11-7-5-4-6-8-11;9-8(10,11)6-2-1-3-7(4-6)12-5-13;5-2-1-8-4(7)9-3(2)6/h4-7,13,22H,8-12H2,1-3H3,(H,24,27);8H,4-7H2,1-3H3;4-7H,12H2,1-3H3,(H,13,14);4-8H2,1-3H3;1-4H;1H
InChIKeyUSPFCYFWUVTPIA-UHFFFAOYSA-N
XLogP16.45
TPSA287.04 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001501.21
LogP ≤ 516.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine?
The IUPAC name of tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine (CID 161182111) is tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine.
What is the SMILES notation for tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine?
The canonical SMILES for tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine is CC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(c2nc(Cl)ncc2Cl)CC1.CC(C)(C)OC(=O)Nc1ccccc1Cc1ncc(Cl)c(N2CCNCC2)n1.CC(C)(C)OC(=O)Nc1ccccc1N.Clc1ncc(Cl)c(Cl)n1.O=C=Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine?
The InChIKey is USPFCYFWUVTPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2.C13H18Cl2N4O2.C11H16N2O2.C10H19NO2.C8H4F3NO.C4HCl3N2/c1-20(2,3)28-19(27)24-16-7-5-4-6-14(16)12-17-23-13-15(21)18(25-17)26-10-8-22-9-11-26;1-13(2,3)21-12(20)19-6-4-18(5-7-19)10-9(14)8-16-11(15)17-10;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-10(2,3)13-9(12)11-7-5-4-6-8-11;9-8(10,11)6-2-1-3-7(4-6)12-5-13;5-2-1-8-4(7)9-3(2)6/h4-7,13,22H,8-12H2,1-3H3,(H,24,27);8H,4-7H2,1-3H3;4-7H,12H2,1-3H3,(H,13,14);4-8H2,1-3H3;1-4H;1H.
What are the key properties of tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine?
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine has a molecular weight of 1501.21 g/mol, XLogP of 16.45, 7 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl 4-(2,5-dichloropyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;1-isocyanato-3-(trifluoromethyl)benzene;2,4,5-trichloropyrimidine is sourced from PubChem (CID 161182111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).