2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine

C12H15N5O2S — CID 80812701

IUPAC2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(N(C)Cc2csc(C)n2)n1
InChIInChI=1S/C12H15N5O2S/c1-8-14-9(7-20-8)6-16(3)12-10(17(18)19)4-5-11(13-2)15-12/h4-5,7H,6H2,1-3H3,(H,13,15)
InChIKeyBLGSEDOAUUTQSN-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.43
Rot. Bonds5

About 2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine

2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine (PubChem CID 80812701) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
PubChem CID80812701
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(N(C)Cc2csc(C)n2)n1
InChIInChI=1S/C12H15N5O2S/c1-8-14-9(7-20-8)6-16(3)12-10(17(18)19)4-5-11(13-2)15-12/h4-5,7H,6H2,1-3H3,(H,13,15)
InChIKeyBLGSEDOAUUTQSN-UHFFFAOYSA-N
XLogP2.43
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine
CID 80777619
1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104613603
3-[methyl-[6-(methylamino)-3-nitro-2-pyridinyl]amino]propanenitrile
CID 80753426
N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline
CID 107351043
3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 47453732
1-methoxy-3-[methyl-[6-(methylamino)-3-nitro-2-pyridinyl]amino]propan-2-ol
CID 80810495
5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzamide
CID 62161200
6-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 106040897
2-N-(4-methoxyphenyl)-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine
CID 71523739
2-N-cyclopentyl-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine
CID 80774638
3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide
CID 82778780
4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline
CID 62209250

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine (CID 80812701) is 2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(N(C)Cc2csc(C)n2)n1.
What is the InChIKey of 2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine?
The InChIKey is BLGSEDOAUUTQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-8-14-9(7-20-8)6-16(3)12-10(17(18)19)4-5-11(13-2)15-12/h4-5,7H,6H2,1-3H3,(H,13,15).
What are the key properties of 2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine?
2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine has a molecular weight of 293.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80812701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).