3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile

C15H12N4O — CID 116895128

IUPAC3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile
SMILESCc1cc(-c2ccc3ncoc3c2)nc(CCC#N)n1
InChIInChI=1S/C15H12N4O/c1-10-7-13(19-15(18-10)3-2-6-16)11-4-5-12-14(8-11)20-9-17-12/h4-5,7-9H,2-3H2,1H3
InChIKeyVDKPOSNWZQKMDC-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.05
Rot. Bonds3

About 3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile

3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile (PubChem CID 116895128) has the molecular formula C15H12N4O and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile
PubChem CID116895128
Molecular FormulaC15H12N4O
Molecular Weight264.29 g/mol
Exact Mass264.10
IUPAC Name3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile
SMILESCc1cc(-c2ccc3ncoc3c2)nc(CCC#N)n1
InChIInChI=1S/C15H12N4O/c1-10-7-13(19-15(18-10)3-2-6-16)11-4-5-12-14(8-11)20-9-17-12/h4-5,7-9H,2-3H2,1H3
InChIKeyVDKPOSNWZQKMDC-UHFFFAOYSA-N
XLogP3.05
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile?
The IUPAC name of 3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile (CID 116895128) is 3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile.
What is the SMILES notation for 3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile?
The canonical SMILES for 3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile is Cc1cc(-c2ccc3ncoc3c2)nc(CCC#N)n1.
What is the InChIKey of 3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile?
The InChIKey is VDKPOSNWZQKMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O/c1-10-7-13(19-15(18-10)3-2-6-16)11-4-5-12-14(8-11)20-9-17-12/h4-5,7-9H,2-3H2,1H3.
What are the key properties of 3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile?
3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile has a molecular weight of 264.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzoxazol-6-yl)-6-methylpyrimidin-2-yl]propanenitrile is sourced from PubChem (CID 116895128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).