1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea

C18H18N4O — CID 154705350

IUPAC1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea
SMILESCc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCC1
InChIInChI=1S/C18H18N4O/c1-14-6-11-20-13-16(14)21-17(23)22-18(7-3-8-18)9-5-15-4-2-10-19-12-15/h2,4,6,10-13H,3,7-8H2,1H3,(H2,21,22,23)
InChIKeyWTKDMYTZONIIAI-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.88
Rot. Bonds2

About 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea

1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea (PubChem CID 154705350) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea.

Molecular Properties

Compound Name1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea
PubChem CID154705350
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea
SMILESCc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCC1
InChIInChI=1S/C18H18N4O/c1-14-6-11-20-13-16(14)21-17(23)22-18(7-3-8-18)9-5-15-4-2-10-19-12-15/h2,4,6,10-13H,3,7-8H2,1H3,(H2,21,22,23)
InChIKeyWTKDMYTZONIIAI-UHFFFAOYSA-N
XLogP2.88
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
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-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea?
The IUPAC name of 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea (CID 154705350) is 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea.
What is the SMILES notation for 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea?
The canonical SMILES for 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea is Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCC1.
What is the InChIKey of 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea?
The InChIKey is WTKDMYTZONIIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-14-6-11-20-13-16(14)21-17(23)22-18(7-3-8-18)9-5-15-4-2-10-19-12-15/h2,4,6,10-13H,3,7-8H2,1H3,(H2,21,22,23).
What are the key properties of 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea?
1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea has a molecular weight of 306.37 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea is sourced from PubChem (CID 154705350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).