5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole

C18H17ClN4O — CID 124990277

IUPAC5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole
SMILESClc1cccc(Cc2cnc([C@@H]3CCN(c4ncccn4)C3)o2)c1
InChIInChI=1S/C18H17ClN4O/c19-15-4-1-3-13(9-15)10-16-11-22-17(24-16)14-5-8-23(12-14)18-20-6-2-7-21-18/h1-4,6-7,9,11,14H,5,8,10,12H2/t14-/m1/s1
InChIKeyPAQDSABFKNVWSG-CQSZACIVSA-N
MW340.81 g/mol
LogP3.70
Rot. Bonds4

About 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole

5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole (PubChem CID 124990277) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole
PubChem CID124990277
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole
SMILESClc1cccc(Cc2cnc([C@@H]3CCN(c4ncccn4)C3)o2)c1
InChIInChI=1S/C18H17ClN4O/c19-15-4-1-3-13(9-15)10-16-11-22-17(24-16)14-5-8-23(12-14)18-20-6-2-7-21-18/h1-4,6-7,9,11,14H,5,8,10,12H2/t14-/m1/s1
InChIKeyPAQDSABFKNVWSG-CQSZACIVSA-N
XLogP3.70
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole (CID 124990277) is 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole is Clc1cccc(Cc2cnc([C@@H]3CCN(c4ncccn4)C3)o2)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole?
The InChIKey is PAQDSABFKNVWSG-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17ClN4O/c19-15-4-1-3-13(9-15)10-16-11-22-17(24-16)14-5-8-23(12-14)18-20-6-2-7-21-18/h1-4,6-7,9,11,14H,5,8,10,12H2/t14-/m1/s1.
What are the key properties of 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole?
5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole has a molecular weight of 340.81 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-2-[(3R)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-oxazole is sourced from PubChem (CID 124990277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).