1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea

C12H18N4O — CID 15065574

IUPAC1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea
SMILESCc1cncn1CC#CCN(C)C(=O)N(C)C
InChIInChI=1S/C12H18N4O/c1-11-9-13-10-16(11)8-6-5-7-15(4)12(17)14(2)3/h9-10H,7-8H2,1-4H3
InChIKeyLGRVBDCPIIBJGP-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.81
Rot. Bonds2

About 1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea

1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea (PubChem CID 15065574) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea.

Molecular Properties

Compound Name1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea
PubChem CID15065574
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea
SMILESCc1cncn1CC#CCN(C)C(=O)N(C)C
InChIInChI=1S/C12H18N4O/c1-11-9-13-10-16(11)8-6-5-7-15(4)12(17)14(2)3/h9-10H,7-8H2,1-4H3
InChIKeyLGRVBDCPIIBJGP-UHFFFAOYSA-N
XLogP0.81
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea?
The IUPAC name of 1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea (CID 15065574) is 1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea.
What is the SMILES notation for 1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea?
The canonical SMILES for 1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea is Cc1cncn1CC#CCN(C)C(=O)N(C)C.
What is the InChIKey of 1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea?
The InChIKey is LGRVBDCPIIBJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-11-9-13-10-16(11)8-6-5-7-15(4)12(17)14(2)3/h9-10H,7-8H2,1-4H3.
What are the key properties of 1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea?
1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea has a molecular weight of 234.30 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-3-[4-(5-methylimidazol-1-yl)but-2-ynyl]urea is sourced from PubChem (CID 15065574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).