3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride

C21H20ClN3O — CID 3046300

IUPAC3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride
SMILESCCn1c(-c2ccccc2)c2c(C)nc(-c3ccccc3)c-2[nH]c1=O.Cl
InChIInChI=1S/C21H19N3O.ClH/c1-3-24-20(16-12-8-5-9-13-16)17-14(2)22-18(19(17)23-21(24)25)15-10-6-4-7-11-15;/h4-13H,3H2,1-2H3,(H,23,25);1H
InChIKeyFVELSFZKSDNIRH-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.76
Rot. Bonds3

About 3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride

3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride (PubChem CID 3046300) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride
PubChem CID3046300
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride
SMILESCCn1c(-c2ccccc2)c2c(C)nc(-c3ccccc3)c-2[nH]c1=O.Cl
InChIInChI=1S/C21H19N3O.ClH/c1-3-24-20(16-12-8-5-9-13-16)17-14(2)22-18(19(17)23-21(24)25)15-10-6-4-7-11-15;/h4-13H,3H2,1-2H3,(H,23,25);1H
InChIKeyFVELSFZKSDNIRH-UHFFFAOYSA-N
XLogP4.76
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride?
The IUPAC name of 3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride (CID 3046300) is 3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride.
What is the SMILES notation for 3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride?
The canonical SMILES for 3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride is CCn1c(-c2ccccc2)c2c(C)nc(-c3ccccc3)c-2[nH]c1=O.Cl.
What is the InChIKey of 3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride?
The InChIKey is FVELSFZKSDNIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O.ClH/c1-3-24-20(16-12-8-5-9-13-16)17-14(2)22-18(19(17)23-21(24)25)15-10-6-4-7-11-15;/h4-13H,3H2,1-2H3,(H,23,25);1H.
What are the key properties of 3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride?
3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride has a molecular weight of 365.86 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-4,7-diphenyl-1H-pyrrolo[3,4-d]pyrimidin-2-one;hydrochloride is sourced from PubChem (CID 3046300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).