2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide

C13H16N6O4 — CID 3868853

IUPAC2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide
SMILESCNCc1nc(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)co1
InChIInChI=1S/C13H16N6O4/c1-14-7-12-18-10(8-23-12)13(20)16-5-4-15-11-3-2-9(6-17-11)19(21)22/h2-3,6,8,14H,4-5,7H2,1H3,(H,15,17)(H,16,20)
InChIKeyNZGJJSUWQVATKE-UHFFFAOYSA-N
MW320.31 g/mol
LogP0.54
Rot. Bonds8

About 2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide

2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 3868853) has the molecular formula C13H16N6O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide
PubChem CID3868853
Molecular FormulaC13H16N6O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide
SMILESCNCc1nc(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)co1
InChIInChI=1S/C13H16N6O4/c1-14-7-12-18-10(8-23-12)13(20)16-5-4-15-11-3-2-9(6-17-11)19(21)22/h2-3,6,8,14H,4-5,7H2,1H3,(H,15,17)(H,16,20)
InChIKeyNZGJJSUWQVATKE-UHFFFAOYSA-N
XLogP0.54
TPSA135.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-(methylaminomethyl)-N-nonyl-1,3-oxazole-4-carboxamide
CID 3868845
N-methyl-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 16960192
2-(methylaminomethyl)-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 3549380
5-nitro-N-propylpyridine-2-carboxamide
CID 21405282
N-[(4-fluorophenyl)methyl]-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide
CID 3813359
N-methyl-2-[(5-nitro-2-pyridinyl)amino]ethanesulfonamide
CID 102675378
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
2-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 3798682
4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol
CID 133495647
N-[3-(2-methoxyethoxy)propyl]-5-nitropyridin-2-amine
CID 103604260
2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide
CID 69038973

Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide (CID 3868853) is 2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide is CNCc1nc(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)co1.
What is the InChIKey of 2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is NZGJJSUWQVATKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O4/c1-14-7-12-18-10(8-23-12)13(20)16-5-4-15-11-3-2-9(6-17-11)19(21)22/h2-3,6,8,14H,4-5,7H2,1H3,(H,15,17)(H,16,20).
What are the key properties of 2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide?
2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 320.31 g/mol, XLogP of 0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3868853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).