2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea

C9H13N5O3 — CID 79035548

IUPAC2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea
SMILESCc1cnc(NCCNC(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H13N5O3/c1-6-4-7(14(16)17)8(13-5-6)11-2-3-12-9(10)15/h4-5H,2-3H2,1H3,(H,11,13)(H3,10,12,15)
InChIKeySGGAFUUQTSJPKW-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.38
Rot. Bonds5

About 2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea

2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea (PubChem CID 79035548) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea.

Molecular Properties

Compound Name2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea
PubChem CID79035548
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea
SMILESCc1cnc(NCCNC(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H13N5O3/c1-6-4-7(14(16)17)8(13-5-6)11-2-3-12-9(10)15/h4-5H,2-3H2,1H3,(H,11,13)(H3,10,12,15)
InChIKeySGGAFUUQTSJPKW-UHFFFAOYSA-N
XLogP0.38
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.38
H-Bond Donors ≤ 53
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-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]acetamide
CID 66281352
2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 65439508
4-[(5-methyl-3-nitro-2-pyridinyl)amino]butan-2-ol
CID 66281150
1-N-(5-methyl-3-nitro-2-pyridinyl)propane-1,2-diamine
CID 66279622
5-[(5-methyl-3-nitro-2-pyridinyl)amino]pentan-2-ol
CID 107269289
N,N-diethyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]acetamide
CID 115658747
5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine
CID 115715841
1-N-(5-methyl-3-nitro-2-pyridinyl)butane-1,2-diamine
CID 66279624
N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine
CID 66278299
1-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498237
5-methyl-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridin-2-amine
CID 102913909
5-methyl-3-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 106404269

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea?
The IUPAC name of 2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea (CID 79035548) is 2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea.
What is the SMILES notation for 2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea?
The canonical SMILES for 2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea is Cc1cnc(NCCNC(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea?
The InChIKey is SGGAFUUQTSJPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-6-4-7(14(16)17)8(13-5-6)11-2-3-12-9(10)15/h4-5H,2-3H2,1H3,(H,11,13)(H3,10,12,15).
What are the key properties of 2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea?
2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea has a molecular weight of 239.23 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea is sourced from PubChem (CID 79035548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).