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

C23H24ClN3O — CID 3054115

IUPAC1,3-diethyl-5-methyl-4,7-diphenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride
SMILESCCn1c2c(-c3ccccc3)nc(C)c-2c(-c2ccccc2)n(CC)c1=O.Cl
InChIInChI=1S/C23H23N3O.ClH/c1-4-25-21(18-14-10-7-11-15-18)19-16(3)24-20(17-12-8-6-9-13-17)22(19)26(5-2)23(25)27;/h6-15H,4-5H2,1-3H3;1H
InChIKeyVSSJJHNVUAWXPI-UHFFFAOYSA-N
MW393.92 g/mol
LogP5.25
Rot. Bonds4

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

1,3-diethyl-5-methyl-4,7-diphenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride (PubChem CID 3054115) has the molecular formula C23H24ClN3O and a molecular weight of 393.92 g/mol. Its IUPAC name is 1,3-diethyl-5-methyl-4,7-diphenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride.

Molecular Properties

Compound Name1,3-diethyl-5-methyl-4,7-diphenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride
PubChem CID3054115
Molecular FormulaC23H24ClN3O
Molecular Weight393.92 g/mol
Exact Mass393.16
IUPAC Name1,3-diethyl-5-methyl-4,7-diphenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride
SMILESCCn1c2c(-c3ccccc3)nc(C)c-2c(-c2ccccc2)n(CC)c1=O.Cl
InChIInChI=1S/C23H23N3O.ClH/c1-4-25-21(18-14-10-7-11-15-18)19-16(3)24-20(17-12-8-6-9-13-17)22(19)26(5-2)23(25)27;/h6-15H,4-5H2,1-3H3;1H
InChIKeyVSSJJHNVUAWXPI-UHFFFAOYSA-N
XLogP5.25
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.92
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-methyl-4,7-diphenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride?
The IUPAC name of 1,3-diethyl-5-methyl-4,7-diphenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride (CID 3054115) is 1,3-diethyl-5-methyl-4,7-diphenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride.
What is the SMILES notation for 1,3-diethyl-5-methyl-4,7-diphenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride?
The canonical SMILES for 1,3-diethyl-5-methyl-4,7-diphenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride is CCn1c2c(-c3ccccc3)nc(C)c-2c(-c2ccccc2)n(CC)c1=O.Cl.
What is the InChIKey of 1,3-diethyl-5-methyl-4,7-diphenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride?
The InChIKey is VSSJJHNVUAWXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O.ClH/c1-4-25-21(18-14-10-7-11-15-18)19-16(3)24-20(17-12-8-6-9-13-17)22(19)26(5-2)23(25)27;/h6-15H,4-5H2,1-3H3;1H.
What are the key properties of 1,3-diethyl-5-methyl-4,7-diphenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride?
1,3-diethyl-5-methyl-4,7-diphenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-methyl-4,7-diphenylpyrrolo[3,4-d]pyrimidin-2-one;hydrochloride is sourced from PubChem (CID 3054115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).