5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile

C18H16N6O — CID 56645631

IUPAC5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ncco3)n2)ccc1N1CCCC1
InChIInChI=1S/C18H16N6O/c19-12-14-11-13(3-4-16(14)24-8-1-2-9-24)15-5-6-20-17(22-15)23-18-21-7-10-25-18/h3-7,10-11H,1-2,8-9H2,(H,20,21,22,23)
InChIKeyNOSXZTRDDMBTGQ-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.35
Rot. Bonds4

About 5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile

5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 56645631) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
PubChem CID56645631
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ncco3)n2)ccc1N1CCCC1
InChIInChI=1S/C18H16N6O/c19-12-14-11-13(3-4-16(14)24-8-1-2-9-24)15-5-6-20-17(22-15)23-18-21-7-10-25-18/h3-7,10-11H,1-2,8-9H2,(H,20,21,22,23)
InChIKeyNOSXZTRDDMBTGQ-UHFFFAOYSA-N
XLogP3.35
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (CID 56645631) is 5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is N#Cc1cc(-c2ccnc(Nc3ncco3)n2)ccc1N1CCCC1.
What is the InChIKey of 5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is NOSXZTRDDMBTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c19-12-14-11-13(3-4-16(14)24-8-1-2-9-24)15-5-6-20-17(22-15)23-18-21-7-10-25-18/h3-7,10-11H,1-2,8-9H2,(H,20,21,22,23).
What are the key properties of 5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 332.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-oxazol-2-ylamino)pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 56645631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).