1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one

C14H22N4OS — CID 56709017

IUPAC1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one
SMILESCCCSc1ncc(CN2CCN(C)C(=O)C2C)cn1
InChIInChI=1S/C14H22N4OS/c1-4-7-20-14-15-8-12(9-16-14)10-18-6-5-17(3)13(19)11(18)2/h8-9,11H,4-7,10H2,1-3H3
InChIKeyLKRFIICYSRMOMB-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.64
Rot. Bonds5

About 1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one

1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one (PubChem CID 56709017) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one
PubChem CID56709017
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one
SMILESCCCSc1ncc(CN2CCN(C)C(=O)C2C)cn1
InChIInChI=1S/C14H22N4OS/c1-4-7-20-14-15-8-12(9-16-14)10-18-6-5-17(3)13(19)11(18)2/h8-9,11H,4-7,10H2,1-3H3
InChIKeyLKRFIICYSRMOMB-UHFFFAOYSA-N
XLogP1.64
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one?
The IUPAC name of 1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one (CID 56709017) is 1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one.
What is the SMILES notation for 1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one?
The canonical SMILES for 1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one is CCCSc1ncc(CN2CCN(C)C(=O)C2C)cn1.
What is the InChIKey of 1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one?
The InChIKey is LKRFIICYSRMOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-4-7-20-14-15-8-12(9-16-14)10-18-6-5-17(3)13(19)11(18)2/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one?
1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one has a molecular weight of 294.42 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one is sourced from PubChem (CID 56709017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).