4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine

C13H23N5O3 — CID 130205757

IUPAC4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine
SMILESCNc1nc(OC(C)C)c([N+](=O)[O-])c(CCN(C)C)c1N
InChIInChI=1S/C13H23N5O3/c1-8(2)21-13-11(18(19)20)9(6-7-17(4)5)10(14)12(15-3)16-13/h8H,6-7,14H2,1-5H3,(H,15,16)
InChIKeyZIDYZUVENULBKJ-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.50
Rot. Bonds7

About 4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine

4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine (PubChem CID 130205757) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine
PubChem CID130205757
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine
SMILESCNc1nc(OC(C)C)c([N+](=O)[O-])c(CCN(C)C)c1N
InChIInChI=1S/C13H23N5O3/c1-8(2)21-13-11(18(19)20)9(6-7-17(4)5)10(14)12(15-3)16-13/h8H,6-7,14H2,1-5H3,(H,15,16)
InChIKeyZIDYZUVENULBKJ-UHFFFAOYSA-N
XLogP1.50
TPSA106.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine (CID 130205757) is 4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine is CNc1nc(OC(C)C)c([N+](=O)[O-])c(CCN(C)C)c1N.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine?
The InChIKey is ZIDYZUVENULBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-8(2)21-13-11(18(19)20)9(6-7-17(4)5)10(14)12(15-3)16-13/h8H,6-7,14H2,1-5H3,(H,15,16).
What are the key properties of 4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine?
4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine has a molecular weight of 297.36 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitro-6-propan-2-yloxypyridine-2,3-diamine is sourced from PubChem (CID 130205757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).