1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea

C12H15N5O3 — CID 4256066

IUPAC1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea
SMILESCCNC(=O)NNC(=O)C1CC(c2cccnc2)=NO1
InChIInChI=1S/C12H15N5O3/c1-2-14-12(19)16-15-11(18)10-6-9(17-20-10)8-4-3-5-13-7-8/h3-5,7,10H,2,6H2,1H3,(H,15,18)(H2,14,16,19)
InChIKeySKLUCZIJCNIVCA-UHFFFAOYSA-N
MW277.28 g/mol
LogP-0.08
Rot. Bonds3

About 1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea

1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea (PubChem CID 4256066) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea.

Molecular Properties

Compound Name1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea
PubChem CID4256066
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea
SMILESCCNC(=O)NNC(=O)C1CC(c2cccnc2)=NO1
InChIInChI=1S/C12H15N5O3/c1-2-14-12(19)16-15-11(18)10-6-9(17-20-10)8-4-3-5-13-7-8/h3-5,7,10H,2,6H2,1H3,(H,15,18)(H2,14,16,19)
InChIKeySKLUCZIJCNIVCA-UHFFFAOYSA-N
XLogP-0.08
TPSA104.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea?
The IUPAC name of 1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea (CID 4256066) is 1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea.
What is the SMILES notation for 1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea?
The canonical SMILES for 1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea is CCNC(=O)NNC(=O)C1CC(c2cccnc2)=NO1.
What is the InChIKey of 1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea?
The InChIKey is SKLUCZIJCNIVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-2-14-12(19)16-15-11(18)10-6-9(17-20-10)8-4-3-5-13-7-8/h3-5,7,10H,2,6H2,1H3,(H,15,18)(H2,14,16,19).
What are the key properties of 1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea?
1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea has a molecular weight of 277.28 g/mol, XLogP of -0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea is sourced from PubChem (CID 4256066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).