1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea

C11H17N5O3 — CID 83113239

IUPAC1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea
SMILESCc1nc(NCCNC(=O)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O3/c1-8-9(16(18)19)4-5-10(14-8)12-6-7-13-11(17)15(2)3/h4-5H,6-7H2,1-3H3,(H,12,14)(H,13,17)
InChIKeyURUSNPWIBBDGIH-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.98
Rot. Bonds5

About 1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea

1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea (PubChem CID 83113239) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea
PubChem CID83113239
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea
SMILESCc1nc(NCCNC(=O)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O3/c1-8-9(16(18)19)4-5-10(14-8)12-6-7-13-11(17)15(2)3/h4-5H,6-7H2,1-3H3,(H,12,14)(H,13,17)
InChIKeyURUSNPWIBBDGIH-UHFFFAOYSA-N
XLogP0.98
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-5-nitro-2-pyridinyl)amino]ethyl]cyclopropanecarboxamide
CID 115696993
3-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83114496
3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83112560
3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea
CID 106749520
6-methyl-N-(3-methylsulfinylpropyl)-5-nitropyridin-2-amine
CID 75426721
1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea
CID 83107937
N-cycloheptyl-N'-(6-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306791
N-(3-ethoxypropyl)-6-methyl-5-nitropyridin-2-amine
CID 80719198
6-methyl-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-2-amine
CID 103764691
N-but-2-ynyl-6-methyl-5-nitropyridin-2-amine
CID 115903970
3-[2-[[6-(ethylamino)-2-pyridinyl]amino]ethyl]-1,1-dimethylurea
CID 83117476
1-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-2-ol
CID 11436054

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea (CID 83113239) is 1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea is Cc1nc(NCCNC(=O)N(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea?
The InChIKey is URUSNPWIBBDGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-8-9(16(18)19)4-5-10(14-8)12-6-7-13-11(17)15(2)3/h4-5H,6-7H2,1-3H3,(H,12,14)(H,13,17).
What are the key properties of 1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea?
1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea has a molecular weight of 267.29 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea is sourced from PubChem (CID 83113239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).