7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C25H22N4O2 — CID 160815587

IUPAC7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncco3)cc1)C(=O)C2
InChIInChI=1S/C25H22N4O2/c1-16(2)20-5-3-4-6-21(20)23-27-14-19-13-22(30)29(24(19)28-23)15-17-7-9-18(10-8-17)25-26-11-12-31-25/h3-12,14,16H,13,15H2,1-2H3
InChIKeyUIIOIRGQCPQDNF-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.01
Rot. Bonds5

About 7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 160815587) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID160815587
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncco3)cc1)C(=O)C2
InChIInChI=1S/C25H22N4O2/c1-16(2)20-5-3-4-6-21(20)23-27-14-19-13-22(30)29(24(19)28-23)15-17-7-9-18(10-8-17)25-26-11-12-31-25/h3-12,14,16H,13,15H2,1-2H3
InChIKeyUIIOIRGQCPQDNF-UHFFFAOYSA-N
XLogP5.01
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 160815587) is 7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncco3)cc1)C(=O)C2.
What is the InChIKey of 7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is UIIOIRGQCPQDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-16(2)20-5-3-4-6-21(20)23-27-14-19-13-22(30)29(24(19)28-23)15-17-7-9-18(10-8-17)25-26-11-12-31-25/h3-12,14,16H,13,15H2,1-2H3.
What are the key properties of 7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 410.48 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 160815587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).