tert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline

C42H58ClN11O8 — CID 158995993

IUPACtert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline
SMILESC.CC(C)(C)OC(=O)NC1CCCN(c2ccnc(Cc3ccccc3[N+](=O)[O-])n2)C1.CC(C)(C)OC(=O)NC1CCCN(c2ccnc(Cl)n2)C1.Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H27N5O4.C14H21ClN4O2.C6H6N2O2.CH4/c1-21(2,3)30-20(27)23-16-8-6-12-25(14-16)19-10-11-22-18(24-19)13-15-7-4-5-9-17(15)26(28)29;1-14(2,3)21-13(20)17-10-5-4-8-19(9-10)11-6-7-16-12(15)18-11;7-5-3-1-2-4-6(5)8(9)10;/h4-5,7,9-11,16H,6,8,12-14H2,1-3H3,(H,23,27);6-7,10H,4-5,8-9H2,1-3H3,(H,17,20);1-4H,7H2;1H4
InChIKeyJQTAVZOMZYGJRS-UHFFFAOYSA-N
MW880.45 g/mol
LogP7.91
Rot. Bonds8

About tert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline

tert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline (PubChem CID 158995993) has the molecular formula C42H58ClN11O8 and a molecular weight of 880.45 g/mol. Its IUPAC name is tert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline.

Molecular Properties

Compound Nametert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline
PubChem CID158995993
Molecular FormulaC42H58ClN11O8
Molecular Weight880.45 g/mol
Exact Mass879.42
IUPAC Nametert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline
SMILESC.CC(C)(C)OC(=O)NC1CCCN(c2ccnc(Cc3ccccc3[N+](=O)[O-])n2)C1.CC(C)(C)OC(=O)NC1CCCN(c2ccnc(Cl)n2)C1.Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H27N5O4.C14H21ClN4O2.C6H6N2O2.CH4/c1-21(2,3)30-20(27)23-16-8-6-12-25(14-16)19-10-11-22-18(24-19)13-15-7-4-5-9-17(15)26(28)29;1-14(2,3)21-13(20)17-10-5-4-8-19(9-10)11-6-7-16-12(15)18-11;7-5-3-1-2-4-6(5)8(9)10;/h4-5,7,9-11,16H,6,8,12-14H2,1-3H3,(H,23,27);6-7,10H,4-5,8-9H2,1-3H3,(H,17,20);1-4H,7H2;1H4
InChIKeyJQTAVZOMZYGJRS-UHFFFAOYSA-N
XLogP7.91
TPSA247.00 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.45
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
CID 18335020
tert-butyl N-[2-[(5-chloro-4-piperazin-1-ylpyrimidin-2-yl)methyl]phenyl]carbamate;tert-butyl N-[2-[[5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]carbamate;1-isocyanato-3-(trifluoromethyl)benzene
CID 160199589
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
Tert-butyl 4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 22142898
Tert-butyl 4-[4-(2,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 22142946
tert-butyl 4-[4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
CID 22142984
4-(2'-Cyclohexylamino-4-nitro-[2,4']bipyridinyl-6-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 46901715
4-(2'-Isopropylamino-4-nitro-[2,4']bipyridinyl-6-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 46901716
tert-butyl 4-[4-[5-(1H-imidazol-2-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
CID 57259253
[4-({2-[(Isoquinolin-1-ylmethyl)-amino]-5-nitro-pyrimidin-4-ylamino}-methyl)-cyclohexyl]-carbamic acid tert-butyl ester
CID 57885587
(4-{[5-Nitro-2-(3-piperidin-1-yl-benzylamino)-pyrimidin-4-ylamino]-methyl}-cyclohexyl)-carbamic acid tert-butyl ester
CID 57885629
tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
CID 57885662

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline?
The IUPAC name of tert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline (CID 158995993) is tert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline.
What is the SMILES notation for tert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline?
The canonical SMILES for tert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline is C.CC(C)(C)OC(=O)NC1CCCN(c2ccnc(Cc3ccccc3[N+](=O)[O-])n2)C1.CC(C)(C)OC(=O)NC1CCCN(c2ccnc(Cl)n2)C1.Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline?
The InChIKey is JQTAVZOMZYGJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4.C14H21ClN4O2.C6H6N2O2.CH4/c1-21(2,3)30-20(27)23-16-8-6-12-25(14-16)19-10-11-22-18(24-19)13-15-7-4-5-9-17(15)26(28)29;1-14(2,3)21-13(20)17-10-5-4-8-19(9-10)11-6-7-16-12(15)18-11;7-5-3-1-2-4-6(5)8(9)10;/h4-5,7,9-11,16H,6,8,12-14H2,1-3H3,(H,23,27);6-7,10H,4-5,8-9H2,1-3H3,(H,17,20);1-4H,7H2;1H4.
What are the key properties of tert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline?
tert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline has a molecular weight of 880.45 g/mol, XLogP of 7.91, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-chloropyrimidin-4-yl)piperidin-3-yl]carbamate;tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate;methane;2-nitroaniline is sourced from PubChem (CID 158995993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).