1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one

C21H27N5O — CID 56895855

IUPAC1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one
SMILESCc1cc(C)cc(N2CCN(Cc3cnc(N4CCCC4)nc3)CC2=O)c1
InChIInChI=1S/C21H27N5O/c1-16-9-17(2)11-19(10-16)26-8-7-24(15-20(26)27)14-18-12-22-21(23-13-18)25-5-3-4-6-25/h9-13H,3-8,14-15H2,1-2H3
InChIKeyRECYPBPNVZPLQD-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.54
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one

1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one (PubChem CID 56895855) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one
PubChem CID56895855
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one
SMILESCc1cc(C)cc(N2CCN(Cc3cnc(N4CCCC4)nc3)CC2=O)c1
InChIInChI=1S/C21H27N5O/c1-16-9-17(2)11-19(10-16)26-8-7-24(15-20(26)27)14-18-12-22-21(23-13-18)25-5-3-4-6-25/h9-13H,3-8,14-15H2,1-2H3
InChIKeyRECYPBPNVZPLQD-UHFFFAOYSA-N
XLogP2.54
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one (CID 56895855) is 1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one is Cc1cc(C)cc(N2CCN(Cc3cnc(N4CCCC4)nc3)CC2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one?
The InChIKey is RECYPBPNVZPLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-16-9-17(2)11-19(10-16)26-8-7-24(15-20(26)27)14-18-12-22-21(23-13-18)25-5-3-4-6-25/h9-13H,3-8,14-15H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one?
1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one has a molecular weight of 365.48 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one is sourced from PubChem (CID 56895855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).