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

C19H20N4O3 — CID 56741001

IUPAC3-[2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)Cn1c(=O)oc3ccccc31)C2
InChIInChI=1S/C19H20N4O3/c1-12(2)7-17-20-8-13-9-22(10-14(13)21-17)18(24)11-23-15-5-3-4-6-16(15)26-19(23)25/h3-6,8,12H,7,9-11H2,1-2H3
InChIKeyOTHPAKKJWJUVJC-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.13
Rot. Bonds4

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

3-[2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 56741001) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID56741001
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name3-[2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)Cn1c(=O)oc3ccccc31)C2
InChIInChI=1S/C19H20N4O3/c1-12(2)7-17-20-8-13-9-22(10-14(13)21-17)18(24)11-23-15-5-3-4-6-16(15)26-19(23)25/h3-6,8,12H,7,9-11H2,1-2H3
InChIKeyOTHPAKKJWJUVJC-UHFFFAOYSA-N
XLogP2.13
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 56741001) is 3-[2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is CC(C)Cc1ncc2c(n1)CN(C(=O)Cn1c(=O)oc3ccccc31)C2.
What is the InChIKey of 3-[2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is OTHPAKKJWJUVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-12(2)7-17-20-8-13-9-22(10-14(13)21-17)18(24)11-23-15-5-3-4-6-16(15)26-19(23)25/h3-6,8,12H,7,9-11H2,1-2H3.
What are the key properties of 3-[2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 352.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 56741001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).