3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one

C14H13N3O4 — CID 664929

IUPAC3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one
SMILESCOc1cc(OC)nc(NC2OC(=O)c3ccccc32)n1
InChIInChI=1S/C14H13N3O4/c1-19-10-7-11(20-2)16-14(15-10)17-12-8-5-3-4-6-9(8)13(18)21-12/h3-7,12H,1-2H3,(H,15,16,17)
InChIKeyKKGDLRLPGOIXOH-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.77
Rot. Bonds4

About 3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one

3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one (PubChem CID 664929) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one
PubChem CID664929
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one
SMILESCOc1cc(OC)nc(NC2OC(=O)c3ccccc32)n1
InChIInChI=1S/C14H13N3O4/c1-19-10-7-11(20-2)16-14(15-10)17-12-8-5-3-4-6-9(8)13(18)21-12/h3-7,12H,1-2H3,(H,15,16,17)
InChIKeyKKGDLRLPGOIXOH-UHFFFAOYSA-N
XLogP1.77
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one (CID 664929) is 3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one is COc1cc(OC)nc(NC2OC(=O)c3ccccc32)n1.
What is the InChIKey of 3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one?
The InChIKey is KKGDLRLPGOIXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-19-10-7-11(20-2)16-14(15-10)17-12-8-5-3-4-6-9(8)13(18)21-12/h3-7,12H,1-2H3,(H,15,16,17).
What are the key properties of 3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one?
3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one has a molecular weight of 287.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 664929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).