5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one

C11H9N5O2 — CID 67144223

IUPAC5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESNc1nccc(Nc2ccc3oc(=O)[nH]c3c2)n1
InChIInChI=1S/C11H9N5O2/c12-10-13-4-3-9(16-10)14-6-1-2-8-7(5-6)15-11(17)18-8/h1-5H,(H,15,17)(H3,12,13,14,16)
InChIKeyDSALVUYBNPOCSL-UHFFFAOYSA-N
MW243.23 g/mol
LogP1.24
Rot. Bonds2

About 5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one

5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 67144223) has the molecular formula C11H9N5O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID67144223
Molecular FormulaC11H9N5O2
Molecular Weight243.23 g/mol
Exact Mass243.08
IUPAC Name5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESNc1nccc(Nc2ccc3oc(=O)[nH]c3c2)n1
InChIInChI=1S/C11H9N5O2/c12-10-13-4-3-9(16-10)14-6-1-2-8-7(5-6)15-11(17)18-8/h1-5H,(H,15,17)(H3,12,13,14,16)
InChIKeyDSALVUYBNPOCSL-UHFFFAOYSA-N
XLogP1.24
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one (CID 67144223) is 5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one is Nc1nccc(Nc2ccc3oc(=O)[nH]c3c2)n1.
What is the InChIKey of 5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is DSALVUYBNPOCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2/c12-10-13-4-3-9(16-10)14-6-1-2-8-7(5-6)15-11(17)18-8/h1-5H,(H,15,17)(H3,12,13,14,16).
What are the key properties of 5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one?
5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 243.23 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminopyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 67144223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).