1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride

C18H22ClN3O — CID 3054113

IUPAC1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride
SMILESCCn1c(C)c2c(C)nc(-c3ccccc3)c-2n(CC)c1=O.Cl
InChIInChI=1S/C18H21N3O.ClH/c1-5-20-13(4)15-12(3)19-16(14-10-8-7-9-11-14)17(15)21(6-2)18(20)22;/h7-11H,5-6H2,1-4H3;1H
InChIKeyZFUIIAAVVIJYJY-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.90
Rot. Bonds3

About 1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride

1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride (PubChem CID 3054113) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride.

Molecular Properties

Compound Name1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride
PubChem CID3054113
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride
SMILESCCn1c(C)c2c(C)nc(-c3ccccc3)c-2n(CC)c1=O.Cl
InChIInChI=1S/C18H21N3O.ClH/c1-5-20-13(4)15-12(3)19-16(14-10-8-7-9-11-14)17(15)21(6-2)18(20)22;/h7-11H,5-6H2,1-4H3;1H
InChIKeyZFUIIAAVVIJYJY-UHFFFAOYSA-N
XLogP3.90
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride?
The IUPAC name of 1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride (CID 3054113) is 1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride.
What is the SMILES notation for 1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride?
The canonical SMILES for 1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride is CCn1c(C)c2c(C)nc(-c3ccccc3)c-2n(CC)c1=O.Cl.
What is the InChIKey of 1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride?
The InChIKey is ZFUIIAAVVIJYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O.ClH/c1-5-20-13(4)15-12(3)19-16(14-10-8-7-9-11-14)17(15)21(6-2)18(20)22;/h7-11H,5-6H2,1-4H3;1H.
What are the key properties of 1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride?
1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride has a molecular weight of 331.85 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-4,5-dimethyl-7-phenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride is sourced from PubChem (CID 3054113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).