7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one

C24H21N3O3 — CID 156857378

IUPAC7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cnc32)CC1
InChIInChI=1S/C24H21N3O3/c28-18-10-8-17(9-11-18)27-14-21(22-23(27)25-15-26-24(22)29)16-6-12-20(13-7-16)30-19-4-2-1-3-5-19/h1-7,12-15,17H,8-11H2,(H,25,26,29)
InChIKeyNQLMWQPHZZXFSE-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.87
Rot. Bonds4

About 7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 156857378) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID156857378
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cnc32)CC1
InChIInChI=1S/C24H21N3O3/c28-18-10-8-17(9-11-18)27-14-21(22-23(27)25-15-26-24(22)29)16-6-12-20(13-7-16)30-19-4-2-1-3-5-19/h1-7,12-15,17H,8-11H2,(H,25,26,29)
InChIKeyNQLMWQPHZZXFSE-UHFFFAOYSA-N
XLogP4.87
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 156857378) is 7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one is O=C1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cnc32)CC1.
What is the InChIKey of 7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is NQLMWQPHZZXFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c28-18-10-8-17(9-11-18)27-14-21(22-23(27)25-15-26-24(22)29)16-6-12-20(13-7-16)30-19-4-2-1-3-5-19/h1-7,12-15,17H,8-11H2,(H,25,26,29).
What are the key properties of 7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 399.45 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 156857378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).