2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile

C18H17N5O — CID 69456155

IUPAC2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile
SMILESN#CC(=C1Nc2ccccc2O1)c1ccnc(NC2CCCC2)n1
InChIInChI=1S/C18H17N5O/c19-11-13(17-22-15-7-3-4-8-16(15)24-17)14-9-10-20-18(23-14)21-12-5-1-2-6-12/h3-4,7-10,12,22H,1-2,5-6H2,(H,20,21,23)
InChIKeyQEERLOJGCZKDDI-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.53
Rot. Bonds3

About 2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile

2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 69456155) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile
PubChem CID69456155
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile
SMILESN#CC(=C1Nc2ccccc2O1)c1ccnc(NC2CCCC2)n1
InChIInChI=1S/C18H17N5O/c19-11-13(17-22-15-7-3-4-8-16(15)24-17)14-9-10-20-18(23-14)21-12-5-1-2-6-12/h3-4,7-10,12,22H,1-2,5-6H2,(H,20,21,23)
InChIKeyQEERLOJGCZKDDI-UHFFFAOYSA-N
XLogP3.53
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile (CID 69456155) is 2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile is N#CC(=C1Nc2ccccc2O1)c1ccnc(NC2CCCC2)n1.
What is the InChIKey of 2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is QEERLOJGCZKDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c19-11-13(17-22-15-7-3-4-8-16(15)24-17)14-9-10-20-18(23-14)21-12-5-1-2-6-12/h3-4,7-10,12,22H,1-2,5-6H2,(H,20,21,23).
What are the key properties of 2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile?
2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 319.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 69456155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).