3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one

C22H22N4O2 — CID 72875935

IUPAC3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)c1ccc(-c3ccccc3)[nH]c1=O)C2
InChIInChI=1S/C22H22N4O2/c1-22(2,3)21-23-11-15-12-26(13-18(15)25-21)20(28)16-9-10-17(24-19(16)27)14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyVOYOGHFTIHYYIW-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.29
Rot. Bonds2

About 3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one

3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one (PubChem CID 72875935) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one
PubChem CID72875935
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)c1ccc(-c3ccccc3)[nH]c1=O)C2
InChIInChI=1S/C22H22N4O2/c1-22(2,3)21-23-11-15-12-26(13-18(15)25-21)20(28)16-9-10-17(24-19(16)27)14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyVOYOGHFTIHYYIW-UHFFFAOYSA-N
XLogP3.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one?
The IUPAC name of 3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one (CID 72875935) is 3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one.
What is the SMILES notation for 3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one?
The canonical SMILES for 3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one is CC(C)(C)c1ncc2c(n1)CN(C(=O)c1ccc(-c3ccccc3)[nH]c1=O)C2.
What is the InChIKey of 3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one?
The InChIKey is VOYOGHFTIHYYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-22(2,3)21-23-11-15-12-26(13-18(15)25-21)20(28)16-9-10-17(24-19(16)27)14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,24,27).
What are the key properties of 3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one?
3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one has a molecular weight of 374.44 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-6-phenyl-1H-pyridin-2-one is sourced from PubChem (CID 72875935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).