tert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine

C17H22Cl4N6O2 — CID 161153380

IUPACtert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine
SMILESCNc1c(N)cc(Cl)nc1Cl.CNc1c(NC(=O)OC(C)(C)C)cc(Cl)nc1Cl
InChIInChI=1S/C11H15Cl2N3O2.C6H7Cl2N3/c1-11(2,3)18-10(17)15-6-5-7(12)16-9(13)8(6)14-4;1-10-5-3(9)2-4(7)11-6(5)8/h5,14H,1-4H3,(H,15,16,17);2,10H,1H3,(H2,9,11)
InChIKeyUOZBQINYFKJFHR-UHFFFAOYSA-N
MW484.22 g/mol
LogP5.79
Rot. Bonds3

About tert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine

tert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine (PubChem CID 161153380) has the molecular formula C17H22Cl4N6O2 and a molecular weight of 484.22 g/mol. Its IUPAC name is tert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine.

Molecular Properties

Compound Nametert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine
PubChem CID161153380
Molecular FormulaC17H22Cl4N6O2
Molecular Weight484.22 g/mol
Exact Mass482.06
IUPAC Nametert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine
SMILESCNc1c(N)cc(Cl)nc1Cl.CNc1c(NC(=O)OC(C)(C)C)cc(Cl)nc1Cl
InChIInChI=1S/C11H15Cl2N3O2.C6H7Cl2N3/c1-11(2,3)18-10(17)15-6-5-7(12)16-9(13)8(6)14-4;1-10-5-3(9)2-4(7)11-6(5)8/h5,14H,1-4H3,(H,15,16,17);2,10H,1H3,(H2,9,11)
InChIKeyUOZBQINYFKJFHR-UHFFFAOYSA-N
XLogP5.79
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.22
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate
CID 69489430
N-(3-acetamido-2,6-dichloro-4-pyridinyl)acetamide
CID 162624908
tert-butyl N-(4-aminothiophen-3-yl)carbamate
CID 11063797
tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate
CID 172602283
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-(4-aminothiophen-3-yl)carbamate;ethane
CID 123652484
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate
CID 164897937
tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
tert-butyl N-(5-amino-4-methyl-3-pyridinyl)carbamate
CID 133060985
tert-butyl N-(6-amino-2-methyl-3-pyridinyl)carbamate
CID 82342800
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine?
The IUPAC name of tert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine (CID 161153380) is tert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine.
What is the SMILES notation for tert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine?
The canonical SMILES for tert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine is CNc1c(N)cc(Cl)nc1Cl.CNc1c(NC(=O)OC(C)(C)C)cc(Cl)nc1Cl.
What is the InChIKey of tert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine?
The InChIKey is UOZBQINYFKJFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2N3O2.C6H7Cl2N3/c1-11(2,3)18-10(17)15-6-5-7(12)16-9(13)8(6)14-4;1-10-5-3(9)2-4(7)11-6(5)8/h5,14H,1-4H3,(H,15,16,17);2,10H,1H3,(H2,9,11).
What are the key properties of tert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine?
tert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine has a molecular weight of 484.22 g/mol, XLogP of 5.79, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,6-dichloro-3-(methylamino)-4-pyridinyl]carbamate;2,6-dichloro-3-N-methylpyridine-3,4-diamine is sourced from PubChem (CID 161153380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).