tert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine

C30H37ClN8O4 — CID 159105861

IUPACtert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine
SMILESCc1cc(NC(=O)OC(C)(C)C)cnc1Cl.[C-]#[N+]c1ncc(N)cc1C.[C-]#[N+]c1ncc(NC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C12H15N3O2.C11H15ClN2O2.C7H7N3/c1-8-6-9(7-14-10(8)13-5)15-11(16)17-12(2,3)4;1-7-5-8(6-13-9(7)12)14-10(15)16-11(2,3)4;1-5-3-6(8)4-10-7(5)9-2/h6-7H,1-4H3,(H,15,16);5-6H,1-4H3,(H,14,15);3-4H,8H2,1H3
InChIKeyKDWJONAHSSQADG-UHFFFAOYSA-N
MW609.13 g/mol
LogP8.20
Rot. Bonds2

About tert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine

tert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine (PubChem CID 159105861) has the molecular formula C30H37ClN8O4 and a molecular weight of 609.13 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine
PubChem CID159105861
Molecular FormulaC30H37ClN8O4
Molecular Weight609.13 g/mol
Exact Mass608.26
IUPAC Nametert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine
SMILESCc1cc(NC(=O)OC(C)(C)C)cnc1Cl.[C-]#[N+]c1ncc(N)cc1C.[C-]#[N+]c1ncc(NC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C12H15N3O2.C11H15ClN2O2.C7H7N3/c1-8-6-9(7-14-10(8)13-5)15-11(16)17-12(2,3)4;1-7-5-8(6-13-9(7)12)14-10(15)16-11(2,3)4;1-5-3-6(8)4-10-7(5)9-2/h6-7H,1-4H3,(H,15,16);5-6H,1-4H3,(H,14,15);3-4H,8H2,1H3
InChIKeyKDWJONAHSSQADG-UHFFFAOYSA-N
XLogP8.20
TPSA150.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.13
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate
CID 140703879
tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate
CID 176549218
N-(6-chloro-5-methyl-3-pyridinyl)-3,3-dimethylbutanamide
CID 103730445
4-amino-N-(6-chloro-5-methyl-3-pyridinyl)-4-methylpentanamide
CID 103811545
chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 165441031
tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid
CID 159607764
tert-butyl N-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398510
2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 80688637
tert-butyl (2S)-2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetate
CID 97357103
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
N-(6-chloro-5-methyl-3-pyridinyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 106741523

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine?
The IUPAC name of tert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine (CID 159105861) is tert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine.
What is the SMILES notation for tert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine?
The canonical SMILES for tert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine is Cc1cc(NC(=O)OC(C)(C)C)cnc1Cl.[C-]#[N+]c1ncc(N)cc1C.[C-]#[N+]c1ncc(NC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine?
The InChIKey is KDWJONAHSSQADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2.C11H15ClN2O2.C7H7N3/c1-8-6-9(7-14-10(8)13-5)15-11(16)17-12(2,3)4;1-7-5-8(6-13-9(7)12)14-10(15)16-11(2,3)4;1-5-3-6(8)4-10-7(5)9-2/h6-7H,1-4H3,(H,15,16);5-6H,1-4H3,(H,14,15);3-4H,8H2,1H3.
What are the key properties of tert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine?
tert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine has a molecular weight of 609.13 g/mol, XLogP of 8.20, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine is sourced from PubChem (CID 159105861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).