1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea

C20H21N3O2 — CID 96560355

IUPAC1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea
SMILESCN(C[C@H](O)C1CC1)C(=O)Nc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C20H21N3O2/c1-23(14-19(24)16-9-10-16)20(25)22-18-7-4-5-15(13-18)8-11-17-6-2-3-12-21-17/h2-7,12-13,16,19,24H,9-10,14H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyAIJCYFBTDJQFKQ-IBGZPJMESA-N
MW335.41 g/mol
LogP2.72
Rot. Bonds4

About 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea

1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea (PubChem CID 96560355) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea
PubChem CID96560355
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea
SMILESCN(C[C@H](O)C1CC1)C(=O)Nc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C20H21N3O2/c1-23(14-19(24)16-9-10-16)20(25)22-18-7-4-5-15(13-18)8-11-17-6-2-3-12-21-17/h2-7,12-13,16,19,24H,9-10,14H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyAIJCYFBTDJQFKQ-IBGZPJMESA-N
XLogP2.72
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.72
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-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea?
The IUPAC name of 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea (CID 96560355) is 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea.
What is the SMILES notation for 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea?
The canonical SMILES for 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea is CN(C[C@H](O)C1CC1)C(=O)Nc1cccc(C#Cc2ccccn2)c1.
What is the InChIKey of 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea?
The InChIKey is AIJCYFBTDJQFKQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21N3O2/c1-23(14-19(24)16-9-10-16)20(25)22-18-7-4-5-15(13-18)8-11-17-6-2-3-12-21-17/h2-7,12-13,16,19,24H,9-10,14H2,1H3,(H,22,25)/t19-/m0/s1.
What are the key properties of 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea?
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea has a molecular weight of 335.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea is sourced from PubChem (CID 96560355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).