3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one

C15H12N4O3 — CID 71805808

IUPAC3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1Cc2cncnc2C1
InChIInChI=1S/C15H12N4O3/c20-14(18-6-10-5-16-9-17-11(10)7-18)8-19-12-3-1-2-4-13(12)22-15(19)21/h1-5,9H,6-8H2
InChIKeyNNBFHKDMRLSQMG-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.93
Rot. Bonds2

About 3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 71805808) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID71805808
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1Cc2cncnc2C1
InChIInChI=1S/C15H12N4O3/c20-14(18-6-10-5-16-9-17-11(10)7-18)8-19-12-3-1-2-4-13(12)22-15(19)21/h1-5,9H,6-8H2
InChIKeyNNBFHKDMRLSQMG-UHFFFAOYSA-N
XLogP0.93
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one (CID 71805808) is 3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccccc21)N1Cc2cncnc2C1.
What is the InChIKey of 3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is NNBFHKDMRLSQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c20-14(18-6-10-5-16-9-17-11(10)7-18)8-19-12-3-1-2-4-13(12)22-15(19)21/h1-5,9H,6-8H2.
What are the key properties of 3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 296.29 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 71805808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).