1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea

C13H19N7O3 — CID 137094519

IUPAC1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea
SMILESCCc1noc(CNC(=O)NCCNc2nc(C)cc(=O)[nH]2)n1
InChIInChI=1S/C13H19N7O3/c1-3-9-18-11(23-20-9)7-16-13(22)15-5-4-14-12-17-8(2)6-10(21)19-12/h6H,3-5,7H2,1-2H3,(H2,15,16,22)(H2,14,17,19,21)
InChIKeySSHYLYAWKBFRHD-UHFFFAOYSA-N
MW321.34 g/mol
LogP-0.06
Rot. Bonds7

About 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea

1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea (PubChem CID 137094519) has the molecular formula C13H19N7O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea
PubChem CID137094519
Molecular FormulaC13H19N7O3
Molecular Weight321.34 g/mol
Exact Mass321.15
IUPAC Name1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea
SMILESCCc1noc(CNC(=O)NCCNc2nc(C)cc(=O)[nH]2)n1
InChIInChI=1S/C13H19N7O3/c1-3-9-18-11(23-20-9)7-16-13(22)15-5-4-14-12-17-8(2)6-10(21)19-12/h6H,3-5,7H2,1-2H3,(H2,15,16,22)(H2,14,17,19,21)
InChIKeySSHYLYAWKBFRHD-UHFFFAOYSA-N
XLogP-0.06
TPSA137.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea?
The IUPAC name of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea (CID 137094519) is 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea.
What is the SMILES notation for 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea?
The canonical SMILES for 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea is CCc1noc(CNC(=O)NCCNc2nc(C)cc(=O)[nH]2)n1.
What is the InChIKey of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea?
The InChIKey is SSHYLYAWKBFRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O3/c1-3-9-18-11(23-20-9)7-16-13(22)15-5-4-14-12-17-8(2)6-10(21)19-12/h6H,3-5,7H2,1-2H3,(H2,15,16,22)(H2,14,17,19,21).
What are the key properties of 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea?
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea has a molecular weight of 321.34 g/mol, XLogP of -0.06, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea is sourced from PubChem (CID 137094519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).