5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one

C28H25N3O3 — CID 135437751

IUPAC5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)n(CCc3ccccc3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C28H25N3O3/c1-33-22-12-8-20(9-13-22)24-25-27(29-18-30-28(25)32)31(17-16-19-6-4-3-5-7-19)26(24)21-10-14-23(34-2)15-11-21/h3-15,18H,16-17H2,1-2H3,(H,29,30,32)
InChIKeySSRFKIMYAAKQRF-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.32
Rot. Bonds7

About 5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one

5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135437751) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135437751
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)n(CCc3ccccc3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C28H25N3O3/c1-33-22-12-8-20(9-13-22)24-25-27(29-18-30-28(25)32)31(17-16-19-6-4-3-5-7-19)26(24)21-10-14-23(34-2)15-11-21/h3-15,18H,16-17H2,1-2H3,(H,29,30,32)
InChIKeySSRFKIMYAAKQRF-UHFFFAOYSA-N
XLogP5.32
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 135437751) is 5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2c(-c3ccc(OC)cc3)n(CCc3ccccc3)c3nc[nH]c(=O)c23)cc1.
What is the InChIKey of 5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is SSRFKIMYAAKQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-33-22-12-8-20(9-13-22)24-25-27(29-18-30-28(25)32)31(17-16-19-6-4-3-5-7-19)26(24)21-10-14-23(34-2)15-11-21/h3-15,18H,16-17H2,1-2H3,(H,29,30,32).
What are the key properties of 5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 451.53 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-methoxyphenyl)-7-(2-phenylethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135437751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).