[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate

C19H22N4O4S — CID 55525226

IUPAC[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate
SMILESCC(OC(=O)c1ccc(S(C)=O)cc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H22N4O4S/c1-14(27-18(25)15-4-6-16(7-5-15)28(2)26)17(24)22-10-12-23(13-11-22)19-20-8-3-9-21-19/h3-9,14H,10-13H2,1-2H3
InChIKeyVFZULBLAKKIYDV-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.11
Rot. Bonds5

About [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate

[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate (PubChem CID 55525226) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate
PubChem CID55525226
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate
SMILESCC(OC(=O)c1ccc(S(C)=O)cc1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H22N4O4S/c1-14(27-18(25)15-4-6-16(7-5-15)28(2)26)17(24)22-10-12-23(13-11-22)19-20-8-3-9-21-19/h3-9,14H,10-13H2,1-2H3
InChIKeyVFZULBLAKKIYDV-UHFFFAOYSA-N
XLogP1.11
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate
CID 30580321
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 55541420
[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-aminopyrazine-2-carboxylate
CID 30257912
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55539633
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
(3-methylsulfinylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 146127206
(2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42562844
2-(4-phenylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 17249391
(2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42561175
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 55525968
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55523322
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-propan-2-ylbenzoate
CID 9019880

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate?
The IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate (CID 55525226) is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate.
What is the SMILES notation for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate?
The canonical SMILES for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate is CC(OC(=O)c1ccc(S(C)=O)cc1)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate?
The InChIKey is VFZULBLAKKIYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-14(27-18(25)15-4-6-16(7-5-15)28(2)26)17(24)22-10-12-23(13-11-22)19-20-8-3-9-21-19/h3-9,14H,10-13H2,1-2H3.
What are the key properties of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate?
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate has a molecular weight of 402.48 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-methylsulfinylbenzoate is sourced from PubChem (CID 55525226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).