4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile

C12H7N5O2 — CID 116865152

IUPAC4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(-c2ccc3[nH]c(=O)oc3c2)nc1N
InChIInChI=1S/C12H7N5O2/c13-4-7-5-15-11(17-10(7)14)6-1-2-8-9(3-6)19-12(18)16-8/h1-3,5H,(H,16,18)(H2,14,15,17)
InChIKeyVENADTJHFVBINH-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.03
Rot. Bonds1

About 4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile

4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile (PubChem CID 116865152) has the molecular formula C12H7N5O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile
PubChem CID116865152
Molecular FormulaC12H7N5O2
Molecular Weight253.22 g/mol
Exact Mass253.06
IUPAC Name4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(-c2ccc3[nH]c(=O)oc3c2)nc1N
InChIInChI=1S/C12H7N5O2/c13-4-7-5-15-11(17-10(7)14)6-1-2-8-9(3-6)19-12(18)16-8/h1-3,5H,(H,16,18)(H2,14,15,17)
InChIKeyVENADTJHFVBINH-UHFFFAOYSA-N
XLogP1.03
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile (CID 116865152) is 4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile is N#Cc1cnc(-c2ccc3[nH]c(=O)oc3c2)nc1N.
What is the InChIKey of 4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile?
The InChIKey is VENADTJHFVBINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O2/c13-4-7-5-15-11(17-10(7)14)6-1-2-8-9(3-6)19-12(18)16-8/h1-3,5H,(H,16,18)(H2,14,15,17).
What are the key properties of 4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile?
4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile has a molecular weight of 253.22 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 116865152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).