4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride

C53H69Cl2FN12O11 — CID 162161802

IUPAC4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride
SMILESC.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(NC(=O)C2=CCN(c3ncccc3[N+](=O)[O-])CC2)cc1.Cl.F.O=C(O)C1=CCN(c2ncccc2[N+](=O)[O-])CC1.O=C(O)C1=NCNCC1.O=[N+]([O-])c1cccnc1Cl.[H][H]
InChIInChI=1S/C21H24N4O3.C11H11N3O4.C10H15N.C5H3ClN2O2.C5H8N2O2.CH4.ClH.FH.H2/c1-21(2,3)16-6-8-17(9-7-16)23-20(26)15-10-13-24(14-11-15)19-18(25(27)28)5-4-12-22-19;15-11(16)8-3-6-13(7-4-8)10-9(14(17)18)2-1-5-12-10;1-10(2,3)8-4-6-9(11)7-5-8;6-5-4(8(9)10)2-1-3-7-5;8-5(9)4-1-2-6-3-7-4;;;;/h4-10,12H,11,13-14H2,1-3H3,(H,23,26);1-3,5H,4,6-7H2,(H,15,16);4-7H,11H2,1-3H3;1-3H;6H,1-3H2,(H,8,9);1H4;3*1H
InChIKeyJLCIYKWCBHMTKU-UHFFFAOYSA-N
MW1140.11 g/mol
LogP10.40
Rot. Bonds9

About 4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride

4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride (PubChem CID 162161802) has the molecular formula C53H69Cl2FN12O11 and a molecular weight of 1140.11 g/mol. Its IUPAC name is 4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride.

Molecular Properties

Compound Name4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride
PubChem CID162161802
Molecular FormulaC53H69Cl2FN12O11
Molecular Weight1140.11 g/mol
Exact Mass1138.46
IUPAC Name4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride
SMILESC.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(NC(=O)C2=CCN(c3ncccc3[N+](=O)[O-])CC2)cc1.Cl.F.O=C(O)C1=CCN(c2ncccc2[N+](=O)[O-])CC1.O=C(O)C1=NCNCC1.O=[N+]([O-])c1cccnc1Cl.[H][H]
InChIInChI=1S/C21H24N4O3.C11H11N3O4.C10H15N.C5H3ClN2O2.C5H8N2O2.CH4.ClH.FH.H2/c1-21(2,3)16-6-8-17(9-7-16)23-20(26)15-10-13-24(14-11-15)19-18(25(27)28)5-4-12-22-19;15-11(16)8-3-6-13(7-4-8)10-9(14(17)18)2-1-5-12-10;1-10(2,3)8-4-6-9(11)7-5-8;6-5-4(8(9)10)2-1-3-7-5;8-5(9)4-1-2-6-3-7-4;;;;/h4-10,12H,11,13-14H2,1-3H3,(H,23,26);1-3,5H,4,6-7H2,(H,15,16);4-7H,11H2,1-3H3;1-3H;6H,1-3H2,(H,8,9);1H4;3*1H
InChIKeyJLCIYKWCBHMTKU-UHFFFAOYSA-N
XLogP10.40
TPSA328.68 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.11
LogP ≤ 510.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride with MolForge

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Launch Full Analysis

Related Compounds

N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11474160
1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11247815
N-(3-chloro-4-methylphenyl)-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11439853
3-[[1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carbonyl]amino]benzoic acid
CID 70796553
1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11280957
2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61260513
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one
CID 142827420
tert-butyl N-[1-(3-amino-2-pyridinyl)-4-carbamoylpiperidin-4-yl]carbamate;tert-butyl N-(1-carbamoylcyclohexyl)carbamate;tert-butyl N-[4-carbamoyl-1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;2-chloro-3-nitropyridine
CID 158120267
1-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11235292
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 91407250
1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295953

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride?
The IUPAC name of 4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride (CID 162161802) is 4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride.
What is the SMILES notation for 4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride?
The canonical SMILES for 4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride is C.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(NC(=O)C2=CCN(c3ncccc3[N+](=O)[O-])CC2)cc1.Cl.F.O=C(O)C1=CCN(c2ncccc2[N+](=O)[O-])CC1.O=C(O)C1=NCNCC1.O=[N+]([O-])c1cccnc1Cl.[H][H].
What is the InChIKey of 4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride?
The InChIKey is JLCIYKWCBHMTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3.C11H11N3O4.C10H15N.C5H3ClN2O2.C5H8N2O2.CH4.ClH.FH.H2/c1-21(2,3)16-6-8-17(9-7-16)23-20(26)15-10-13-24(14-11-15)19-18(25(27)28)5-4-12-22-19;15-11(16)8-3-6-13(7-4-8)10-9(14(17)18)2-1-5-12-10;1-10(2,3)8-4-6-9(11)7-5-8;6-5-4(8(9)10)2-1-3-7-5;8-5(9)4-1-2-6-3-7-4;;;;/h4-10,12H,11,13-14H2,1-3H3,(H,23,26);1-3,5H,4,6-7H2,(H,15,16);4-7H,11H2,1-3H3;1-3H;6H,1-3H2,(H,8,9);1H4;3*1H.
What are the key properties of 4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride?
4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride has a molecular weight of 1140.11 g/mol, XLogP of 10.40, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylaniline;N-(4-tert-butylphenyl)-1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide;2-chloro-3-nitropyridine;methane;molecular hydrogen;1-(3-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1,2,5,6-tetrahydropyrimidine-4-carboxylic acid;hydrochloride;hydrofluoride is sourced from PubChem (CID 162161802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).