1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea

C13H23N5O2 — CID 83113404

IUPAC1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea
SMILESCC(C)Cn1ccnc(NCCNC(=O)N(C)C)c1=O
InChIInChI=1S/C13H23N5O2/c1-10(2)9-18-8-7-15-11(12(18)19)14-5-6-16-13(20)17(3)4/h7-8,10H,5-6,9H2,1-4H3,(H,14,15)(H,16,20)
InChIKeyXJUYAKRQOVDAHJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.58
Rot. Bonds6

About 1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea

1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea (PubChem CID 83113404) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea
PubChem CID83113404
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea
SMILESCC(C)Cn1ccnc(NCCNC(=O)N(C)C)c1=O
InChIInChI=1S/C13H23N5O2/c1-10(2)9-18-8-7-15-11(12(18)19)14-5-6-16-13(20)17(3)4/h7-8,10H,5-6,9H2,1-4H3,(H,14,15)(H,16,20)
InChIKeyXJUYAKRQOVDAHJ-UHFFFAOYSA-N
XLogP0.58
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea (CID 83113404) is 1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea is CC(C)Cn1ccnc(NCCNC(=O)N(C)C)c1=O.
What is the InChIKey of 1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea?
The InChIKey is XJUYAKRQOVDAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-10(2)9-18-8-7-15-11(12(18)19)14-5-6-16-13(20)17(3)4/h7-8,10H,5-6,9H2,1-4H3,(H,14,15)(H,16,20).
What are the key properties of 1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea?
1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea has a molecular weight of 281.36 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]ethyl]urea is sourced from PubChem (CID 83113404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).