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

C17H16N4O — CID 154705880

IUPAC1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-2-ylethynyl)cyclopropyl]urea
SMILESCc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CC1
InChIInChI=1S/C17H16N4O/c1-13-6-11-18-12-15(13)20-16(22)21-17(8-9-17)7-5-14-4-2-3-10-19-14/h2-4,6,10-12H,8-9H2,1H3,(H2,20,21,22)
InChIKeyJRCVUDRRSZUYGF-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.49
Rot. Bonds2

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

1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-2-ylethynyl)cyclopropyl]urea (PubChem CID 154705880) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-2-ylethynyl)cyclopropyl]urea.

Molecular Properties

Compound Name1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-2-ylethynyl)cyclopropyl]urea
PubChem CID154705880
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-2-ylethynyl)cyclopropyl]urea
SMILESCc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CC1
InChIInChI=1S/C17H16N4O/c1-13-6-11-18-12-15(13)20-16(22)21-17(8-9-17)7-5-14-4-2-3-10-19-14/h2-4,6,10-12H,8-9H2,1H3,(H2,20,21,22)
InChIKeyJRCVUDRRSZUYGF-UHFFFAOYSA-N
XLogP2.49
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.49
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-2-ylethynyl)cyclopropyl]urea?
The IUPAC name of 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-2-ylethynyl)cyclopropyl]urea (CID 154705880) is 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-2-ylethynyl)cyclopropyl]urea.
What is the SMILES notation for 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-2-ylethynyl)cyclopropyl]urea?
The canonical SMILES for 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-2-ylethynyl)cyclopropyl]urea is Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CC1.
What is the InChIKey of 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-2-ylethynyl)cyclopropyl]urea?
The InChIKey is JRCVUDRRSZUYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-13-6-11-18-12-15(13)20-16(22)21-17(8-9-17)7-5-14-4-2-3-10-19-14/h2-4,6,10-12H,8-9H2,1H3,(H2,20,21,22).
What are the key properties of 1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-2-ylethynyl)cyclopropyl]urea?
1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-2-ylethynyl)cyclopropyl]urea has a molecular weight of 292.34 g/mol, XLogP of 2.49, 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-2-ylethynyl)cyclopropyl]urea is sourced from PubChem (CID 154705880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).