1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

C15H20N6O2 — CID 174634677

IUPAC1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILES[H]/N=C(\C(C)=O)C(CC)CCNC(=O)Nc1cnc2[nH]ccc2n1
InChIInChI=1S/C15H20N6O2/c1-3-10(13(16)9(2)22)4-6-18-15(23)21-12-8-19-14-11(20-12)5-7-17-14/h5,7-8,10,16H,3-4,6H2,1-2H3,(H,17,19)(H2,18,20,21,23)/b16-13+
InChIKeyXUCHJYJSNNFKAS-DTQAZKPQSA-N
MW316.37 g/mol
LogP2.10
Rot. Bonds7

About 1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (PubChem CID 174634677) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.

Molecular Properties

Compound Name1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
PubChem CID174634677
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILES[H]/N=C(\C(C)=O)C(CC)CCNC(=O)Nc1cnc2[nH]ccc2n1
InChIInChI=1S/C15H20N6O2/c1-3-10(13(16)9(2)22)4-6-18-15(23)21-12-8-19-14-11(20-12)5-7-17-14/h5,7-8,10,16H,3-4,6H2,1-2H3,(H,17,19)(H2,18,20,21,23)/b16-13+
InChIKeyXUCHJYJSNNFKAS-DTQAZKPQSA-N
XLogP2.10
TPSA123.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The IUPAC name of 1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (CID 174634677) is 1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.
What is the SMILES notation for 1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The canonical SMILES for 1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is [H]/N=C(\C(C)=O)C(CC)CCNC(=O)Nc1cnc2[nH]ccc2n1.
What is the InChIKey of 1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The InChIKey is XUCHJYJSNNFKAS-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-3-10(13(16)9(2)22)4-6-18-15(23)21-12-8-19-14-11(20-12)5-7-17-14/h5,7-8,10,16H,3-4,6H2,1-2H3,(H,17,19)(H2,18,20,21,23)/b16-13+.
What are the key properties of 1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea has a molecular weight of 316.37 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-imino-5-oxohexyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is sourced from PubChem (CID 174634677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).