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

C21H26N6O2S — CID 67995355

IUPAC2-N-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]phenyl]-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCCCN(CCC)c1nc(-c2ccc(Nc3nc(NC)ccc3[N+](=O)[O-])cc2)cs1
InChIInChI=1S/C21H26N6O2S/c1-4-12-26(13-5-2)21-24-17(14-30-21)15-6-8-16(9-7-15)23-20-18(27(28)29)10-11-19(22-3)25-20/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,25)
InChIKeyCTBMRFAHIJUBGC-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.53
Rot. Bonds10

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

2-N-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]phenyl]-6-N-methyl-3-nitropyridine-2,6-diamine (PubChem CID 67995355) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 2-N-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]phenyl]-6-N-methyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]phenyl]-6-N-methyl-3-nitropyridine-2,6-diamine
PubChem CID67995355
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name2-N-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]phenyl]-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCCCN(CCC)c1nc(-c2ccc(Nc3nc(NC)ccc3[N+](=O)[O-])cc2)cs1
InChIInChI=1S/C21H26N6O2S/c1-4-12-26(13-5-2)21-24-17(14-30-21)15-6-8-16(9-7-15)23-20-18(27(28)29)10-11-19(22-3)25-20/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,25)
InChIKeyCTBMRFAHIJUBGC-UHFFFAOYSA-N
XLogP5.53
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.53
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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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]phenyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]phenyl]-6-N-methyl-3-nitropyridine-2,6-diamine (CID 67995355) is 2-N-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]phenyl]-6-N-methyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]phenyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]phenyl]-6-N-methyl-3-nitropyridine-2,6-diamine is CCCN(CCC)c1nc(-c2ccc(Nc3nc(NC)ccc3[N+](=O)[O-])cc2)cs1.
What is the InChIKey of 2-N-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]phenyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
The InChIKey is CTBMRFAHIJUBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-4-12-26(13-5-2)21-24-17(14-30-21)15-6-8-16(9-7-15)23-20-18(27(28)29)10-11-19(22-3)25-20/h6-11,14H,4-5,12-13H2,1-3H3,(H2,22,23,25).
What are the key properties of 2-N-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]phenyl]-6-N-methyl-3-nitropyridine-2,6-diamine?
2-N-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]phenyl]-6-N-methyl-3-nitropyridine-2,6-diamine has a molecular weight of 426.55 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[2-(dipropylamino)-1,3-thiazol-4-yl]phenyl]-6-N-methyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 67995355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).