ethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate

C14H22N4O3 — CID 114388895

IUPACethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1nnc(C)c(C)n1)C(C)(C)C
InChIInChI=1S/C14H22N4O3/c1-7-21-12(20)10(14(4,5)6)11(19)16-13-15-8(2)9(3)17-18-13/h10H,7H2,1-6H3,(H,15,16,18,19)
InChIKeyFUJURJQQTKMUNS-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.65
Rot. Bonds4

About ethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 114388895) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is ethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID114388895
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Nameethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1nnc(C)c(C)n1)C(C)(C)C
InChIInChI=1S/C14H22N4O3/c1-7-21-12(20)10(14(4,5)6)11(19)16-13-15-8(2)9(3)17-18-13/h10H,7H2,1-6H3,(H,15,16,18,19)
InChIKeyFUJURJQQTKMUNS-UHFFFAOYSA-N
XLogP1.65
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate (CID 114388895) is ethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)Nc1nnc(C)c(C)n1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is FUJURJQQTKMUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-7-21-12(20)10(14(4,5)6)11(19)16-13-15-8(2)9(3)17-18-13/h10H,7H2,1-6H3,(H,15,16,18,19).
What are the key properties of ethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 294.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 114388895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).