3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea

C11H17N5O4 — CID 83114496

IUPAC3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
SMILESCOc1ccc([N+](=O)[O-])c(NCCNC(=O)N(C)C)n1
InChIInChI=1S/C11H17N5O4/c1-15(2)11(17)13-7-6-12-10-8(16(18)19)4-5-9(14-10)20-3/h4-5H,6-7H2,1-3H3,(H,12,14)(H,13,17)
InChIKeyDFGGXIBPYMNWKI-UHFFFAOYSA-N
MW283.29 g/mol
LogP0.68
Rot. Bonds6

About 3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea

3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea (PubChem CID 83114496) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
PubChem CID83114496
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC Name3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
SMILESCOc1ccc([N+](=O)[O-])c(NCCNC(=O)N(C)C)n1
InChIInChI=1S/C11H17N5O4/c1-15(2)11(17)13-7-6-12-10-8(16(18)19)4-5-9(14-10)20-3/h4-5H,6-7H2,1-3H3,(H,12,14)(H,13,17)
InChIKeyDFGGXIBPYMNWKI-UHFFFAOYSA-N
XLogP0.68
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]acetamide
CID 22141713
3-[2-[(3-amino-6-methoxy-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83116624
N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine
CID 110172492
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]butanamide
CID 113286764
3-[(6-methoxy-3-nitro-2-pyridinyl)amino]-N-methylpropanamide
CID 113286774
N-(6-methoxy-3-nitro-2-pyridinyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 70453186
6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexan-1-ol
CID 103918200
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 113286719
2-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 115321260
methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate
CID 115323388
6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoic acid
CID 115321178
N-ethyl-2-[(6-methoxy-3-nitro-2-pyridinyl)amino]acetamide
CID 115321441

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea (CID 83114496) is 3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea is COc1ccc([N+](=O)[O-])c(NCCNC(=O)N(C)C)n1.
What is the InChIKey of 3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is DFGGXIBPYMNWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4/c1-15(2)11(17)13-7-6-12-10-8(16(18)19)4-5-9(14-10)20-3/h4-5H,6-7H2,1-3H3,(H,12,14)(H,13,17).
What are the key properties of 3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 283.29 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83114496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).