2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane

C178H268N22O4 — CID 159120629

IUPAC2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane
SMILESC.CC(=O)Cc1ccc(C(C)(C)C)cn1.CC(C)(C)c1ccccc1N.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncc(C(=O)O)c1.CC(C)(C)c1cncnc1.CCCc1ccc(C(C)(C)C)cn1.COc1cnccc1C(C)(C)C.Cc1cc(C(C)(C)C)ccn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)nn1.Cc1ncc(C(C)(C)C)cn1.Cc1ncc(C(C)(C)C)cn1
InChIInChI=1S/C12H17NO.C12H19N.C10H13NO2.C10H15NO.8C10H15N.3C9H14N2.2C9H13N.C8H12N2.CH4/c1-9(14)7-11-6-5-10(8-13-11)12(2,3)4;1-5-6-11-8-7-10(9-13-11)12(2,3)4;1-10(2,3)8-4-7(9(12)13)5-11-6-8;1-10(2,3)8-5-6-11-7-9(8)12-4;1-8-7-9(5-6-11-8)10(2,3)4;6*1-8-5-6-9(7-11-8)10(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;2*1-7-10-5-8(6-11-7)9(2,3)4;1-7-5-6-8(11-10-7)9(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;/h5-6,8H,7H2,1-4H3;7-9H,5-6H2,1-4H3;4-6H,1-3H3,(H,12,13);5-7H,1-4H3;7*5-7H,1-4H3;4-7H,11H2,1-3H3;3*5-6H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3;1H4
InChIKeyKFQOCRYGMXBCAT-UHFFFAOYSA-N
MW2780.25 g/mol
LogP45.10
Rot. Bonds6

About 2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane

2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane (PubChem CID 159120629) has the molecular formula C178H268N22O4 and a molecular weight of 2780.25 g/mol. Its IUPAC name is 2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane.

Molecular Properties

Compound Name2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane
PubChem CID159120629
Molecular FormulaC178H268N22O4
Molecular Weight2780.25 g/mol
Exact Mass2778.14
IUPAC Name2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane
SMILESC.CC(=O)Cc1ccc(C(C)(C)C)cn1.CC(C)(C)c1ccccc1N.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncc(C(=O)O)c1.CC(C)(C)c1cncnc1.CCCc1ccc(C(C)(C)C)cn1.COc1cnccc1C(C)(C)C.Cc1cc(C(C)(C)C)ccn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)nn1.Cc1ncc(C(C)(C)C)cn1.Cc1ncc(C(C)(C)C)cn1
InChIInChI=1S/C12H17NO.C12H19N.C10H13NO2.C10H15NO.8C10H15N.3C9H14N2.2C9H13N.C8H12N2.CH4/c1-9(14)7-11-6-5-10(8-13-11)12(2,3)4;1-5-6-11-8-7-10(9-13-11)12(2,3)4;1-10(2,3)8-4-7(9(12)13)5-11-6-8;1-10(2,3)8-5-6-11-7-9(8)12-4;1-8-7-9(5-6-11-8)10(2,3)4;6*1-8-5-6-9(7-11-8)10(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;2*1-7-10-5-8(6-11-7)9(2,3)4;1-7-5-6-8(11-10-7)9(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;/h5-6,8H,7H2,1-4H3;7-9H,5-6H2,1-4H3;4-6H,1-3H3,(H,12,13);5-7H,1-4H3;7*5-7H,1-4H3;4-7H,11H2,1-3H3;3*5-6H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3;1H4
InChIKeyKFQOCRYGMXBCAT-UHFFFAOYSA-N
XLogP45.10
TPSA360.31 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds6
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002780.25
LogP ≤ 545.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[4-Ethyl-1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylic acid
CID 71612385
Tert-butylbenzene;2-tert-butyl-3,5-difluoropyridine;1-tert-butyl-3-fluoro-5-methoxybenzene;6-tert-butyl-3-fluoro-2-methylpyridine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butyl-3-methoxypyridine;2-tert-butyl-5-methylpyridine;2-tert-butyl-6-methylpyridine;2-tert-butyl-6-methyl-3-(trifluoromethyl)pyridine;bis(2-tert-butylpyrazine);6-tert-butylpyridine-3-carboxamide;6-tert-butylpyridine-3-carboxylic acid;2-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine;propan-2-yl 6-tert-butylpyridine-3-carboxylate
CID 158044750
Tert-butylbenzene;2-tert-butyl-3,5-difluoropyridine;1-tert-butyl-3-fluoro-5-methoxybenzene;6-tert-butyl-3-fluoro-2-methylpyridine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butyl-3-methoxypyridine;2-tert-butyl-5-methylpyridine;2-tert-butyl-6-methylpyridine;bis(2-tert-butylpyrazine);6-tert-butylpyridine-3-carboxamide;6-tert-butylpyridine-3-carboxylic acid;2-tert-butylpyrimidine;2-tert-butyl-3-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)pyridine;propan-2-yl 6-tert-butylpyridine-3-carboxylate
CID 160140067
Tert-butylbenzene;2-tert-butyl-3,5-difluoropyridine;1-tert-butyl-3-fluoro-5-methoxybenzene;6-tert-butyl-3-fluoro-2-methylpyridine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butyl-3-methoxypyridine;2-tert-butyl-3-methylpyridine;2-tert-butyl-5-methylpyridine;2-tert-butyl-6-methylpyridine;bis(2-tert-butylpyrazine);6-tert-butylpyridine-3-carboxamide;6-tert-butylpyridine-3-carboxylic acid;2-tert-butylpyrimidine;2-tert-butyl-3-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)pyridine;propan-2-yl 6-tert-butylpyridine-3-carboxylate
CID 162055280
6-Ethoxy-7-methyl-4-[(6-phenoxy-3-pyridinyl)amino]-1,8-naphthyridine-3-carboxylic acid
CID 23209165
6-Ethoxy-4-[(6-ethoxy-2-pyridinyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylic acid
CID 23209180
6-Ethoxy-7-methyl-4-(4-pyridin-2-yloxyanilino)-1,8-naphthyridine-3-carboxylic acid
CID 23209285
6-Ethoxy-2-ethyl-7-methyl-4-(4-pyridin-2-yloxyanilino)-1,8-naphthyridine-3-carboxylic acid
CID 67552788
6-Hydroxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylic acid hemihydrate
CID 67624807
Bis(ethyl 6-methoxy-4-(4-methoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrate;hydrochloride
CID 67626157
Bis(ethyl 6-ethoxy-4-(4-methoxy-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate);hydrochloride
CID 67626501
ethyl 6-ethoxy-7-methyl-4-[(6-phenoxy-3-pyridinyl)amino]-1,8-naphthyridine-3-carboxylate;7-methyl-N-(6-pyridin-3-yloxy-3-pyridinyl)-1,8-naphthyridin-4-amine
CID 67759973

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane?
The IUPAC name of 2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane (CID 159120629) is 2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane.
What is the SMILES notation for 2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane?
The canonical SMILES for 2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane is C.CC(=O)Cc1ccc(C(C)(C)C)cn1.CC(C)(C)c1ccccc1N.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncc(C(=O)O)c1.CC(C)(C)c1cncnc1.CCCc1ccc(C(C)(C)C)cn1.COc1cnccc1C(C)(C)C.Cc1cc(C(C)(C)C)ccn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)nn1.Cc1ncc(C(C)(C)C)cn1.Cc1ncc(C(C)(C)C)cn1.
What is the InChIKey of 2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane?
The InChIKey is KFQOCRYGMXBCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C12H19N.C10H13NO2.C10H15NO.8C10H15N.3C9H14N2.2C9H13N.C8H12N2.CH4/c1-9(14)7-11-6-5-10(8-13-11)12(2,3)4;1-5-6-11-8-7-10(9-13-11)12(2,3)4;1-10(2,3)8-4-7(9(12)13)5-11-6-8;1-10(2,3)8-5-6-11-7-9(8)12-4;1-8-7-9(5-6-11-8)10(2,3)4;6*1-8-5-6-9(7-11-8)10(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;2*1-7-10-5-8(6-11-7)9(2,3)4;1-7-5-6-8(11-10-7)9(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;/h5-6,8H,7H2,1-4H3;7-9H,5-6H2,1-4H3;4-6H,1-3H3,(H,12,13);5-7H,1-4H3;7*5-7H,1-4H3;4-7H,11H2,1-3H3;3*5-6H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3;1H4.
What are the key properties of 2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane?
2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane has a molecular weight of 2780.25 g/mol, XLogP of 45.10, 6 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylaniline;4-tert-butyl-3-methoxypyridine;3-tert-butyl-6-methylpyridazine;4-tert-butyl-2-methylpyridine;hexakis(5-tert-butyl-2-methylpyridine);bis(5-tert-butyl-2-methylpyrimidine);5-tert-butyl-2-propylpyridine;2-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyridine-3-carboxylic acid;1-(5-tert-butyl-2-pyridinyl)propan-2-one;5-tert-butylpyrimidine;methane is sourced from PubChem (CID 159120629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).