2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine

C21H18N6O2S — CID 67995901

IUPAC2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
SMILESCc1nc(-c2ccc(Nc3nc(NCc4ccncc4)ccc3[N+](=O)[O-])cc2)cs1
InChIInChI=1S/C21H18N6O2S/c1-14-24-18(13-30-14)16-2-4-17(5-3-16)25-21-19(27(28)29)6-7-20(26-21)23-12-15-8-10-22-11-9-15/h2-11,13H,12H2,1H3,(H2,23,25,26)
InChIKeyDQEGVBPWILXBJK-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.17
Rot. Bonds7

About 2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine

2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine (PubChem CID 67995901) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
PubChem CID67995901
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
SMILESCc1nc(-c2ccc(Nc3nc(NCc4ccncc4)ccc3[N+](=O)[O-])cc2)cs1
InChIInChI=1S/C21H18N6O2S/c1-14-24-18(13-30-14)16-2-4-17(5-3-16)25-21-19(27(28)29)6-7-20(26-21)23-12-15-8-10-22-11-9-15/h2-11,13H,12H2,1H3,(H2,23,25,26)
InChIKeyDQEGVBPWILXBJK-UHFFFAOYSA-N
XLogP5.17
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
CID 67995503
2-N-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]phenyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 67995355
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-nitropyridin-2-amine
CID 67997202
2-[[6-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]anilino]-5-nitro-2-pyridinyl]amino]butan-1-ol
CID 67995258
3-nitro-2-N-phenyl-6-N-propylpyridine-2,6-diamine
CID 80768548
2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 170649781
2-N-(4-methoxyphenyl)-6-N-(2-methylpropyl)-3-nitropyridine-2,6-diamine
CID 67995867
6-N-ethyl-2-N-(4-fluoro-3-methylphenyl)-3-nitropyridine-2,6-diamine
CID 80805285
6-methoxy-3-nitro-N-(pyridin-4-ylmethyl)pyridin-2-amine
CID 115321427
4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
CID 108727304
6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine
CID 140572104
4-(4-bromo-3-nitrophenyl)-2-methyl-1,3-thiazole;hydrobromide
CID 2776589

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
The IUPAC name of 2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine (CID 67995901) is 2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine.
What is the SMILES notation for 2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
The canonical SMILES for 2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine is Cc1nc(-c2ccc(Nc3nc(NCc4ccncc4)ccc3[N+](=O)[O-])cc2)cs1.
What is the InChIKey of 2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
The InChIKey is DQEGVBPWILXBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-14-24-18(13-30-14)16-2-4-17(5-3-16)25-21-19(27(28)29)6-7-20(26-21)23-12-15-8-10-22-11-9-15/h2-11,13H,12H2,1H3,(H2,23,25,26).
What are the key properties of 2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine has a molecular weight of 418.48 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine is sourced from PubChem (CID 67995901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).