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

C26H21N3O2 — CID 135497467

IUPAC7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(-c3ccccc3)c(-c3ccccc3)c3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C26H21N3O2/c1-31-21-14-12-18(13-15-21)16-29-24(20-10-6-3-7-11-20)22(19-8-4-2-5-9-19)23-25(29)27-17-28-26(23)30/h2-15,17H,16H2,1H3,(H,27,28,30)
InChIKeyOFGFDDGDQCPZQV-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.12
Rot. Bonds5

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

7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135497467) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135497467
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(-c3ccccc3)c(-c3ccccc3)c3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C26H21N3O2/c1-31-21-14-12-18(13-15-21)16-29-24(20-10-6-3-7-11-20)22(19-8-4-2-5-9-19)23-25(29)27-17-28-26(23)30/h2-15,17H,16H2,1H3,(H,27,28,30)
InChIKeyOFGFDDGDQCPZQV-UHFFFAOYSA-N
XLogP5.12
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 135497467) is 7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(Cn2c(-c3ccccc3)c(-c3ccccc3)c3c(=O)[nH]cnc32)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is OFGFDDGDQCPZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-31-21-14-12-18(13-15-21)16-29-24(20-10-6-3-7-11-20)22(19-8-4-2-5-9-19)23-25(29)27-17-28-26(23)30/h2-15,17H,16H2,1H3,(H,27,28,30).
What are the key properties of 7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 407.47 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135497467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).