2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride

C18H20ClN5O2 — CID 3078686

IUPAC2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride
SMILESCN1C(=O)Cc2cnc(N3CCN(C(=O)c4ccccc4)CC3)nc21.Cl
InChIInChI=1S/C18H19N5O2.ClH/c1-21-15(24)11-14-12-19-18(20-16(14)21)23-9-7-22(8-10-23)17(25)13-5-3-2-4-6-13;/h2-6,12H,7-11H2,1H3;1H
InChIKeyWYMQDYBVEFTMOI-UHFFFAOYSA-N
MW373.84 g/mol
LogP1.38
Rot. Bonds2

About 2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride

2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride (PubChem CID 3078686) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride
PubChem CID3078686
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride
SMILESCN1C(=O)Cc2cnc(N3CCN(C(=O)c4ccccc4)CC3)nc21.Cl
InChIInChI=1S/C18H19N5O2.ClH/c1-21-15(24)11-14-12-19-18(20-16(14)21)23-9-7-22(8-10-23)17(25)13-5-3-2-4-6-13;/h2-6,12H,7-11H2,1H3;1H
InChIKeyWYMQDYBVEFTMOI-UHFFFAOYSA-N
XLogP1.38
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride (CID 3078686) is 2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride is CN1C(=O)Cc2cnc(N3CCN(C(=O)c4ccccc4)CC3)nc21.Cl.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
The InChIKey is WYMQDYBVEFTMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2.ClH/c1-21-15(24)11-14-12-19-18(20-16(14)21)23-9-7-22(8-10-23)17(25)13-5-3-2-4-6-13;/h2-6,12H,7-11H2,1H3;1H.
What are the key properties of 2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride?
2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride has a molecular weight of 373.84 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 3078686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).