1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone

C17H19ClN4OS — CID 82018283

IUPAC1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone
SMILESCN1CCN(c2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C17H19ClN4OS/c1-21-8-10-22(11-9-21)16-6-7-19-17(20-16)24-12-15(23)13-2-4-14(18)5-3-13/h2-7H,8-12H2,1H3
InChIKeyZTONUUYECDTJMC-UHFFFAOYSA-N
MW362.89 g/mol
LogP2.86
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone

1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 82018283) has the molecular formula C17H19ClN4OS and a molecular weight of 362.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone
PubChem CID82018283
Molecular FormulaC17H19ClN4OS
Molecular Weight362.89 g/mol
Exact Mass362.10
IUPAC Name1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone
SMILESCN1CCN(c2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C17H19ClN4OS/c1-21-8-10-22(11-9-21)16-6-7-19-17(20-16)24-12-15(23)13-2-4-14(18)5-3-13/h2-7H,8-12H2,1H3
InChIKeyZTONUUYECDTJMC-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.89
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-Chlorophenyl)(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone
CID 16189805
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 10411777
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-methyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470117
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-(3-phenyl-propyl)-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470138
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-phenethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470152
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-(2-methoxy-ethyl)-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470368
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-ethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470487
1-Benzyl-2-[8-(4-chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470498
1-(4-Chlorophenyl)-2-((4-methyl-6-morpholinopyrimidin-2-yl)thio)ethanone
CID 2141445
2-[4-(4-Acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone
CID 155530858
2-[4-(3-Acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone
CID 155549914
2-{[(2-Chlorophenyl)methyl]sulfanyl}-4-(4-methylpiperazin-1-YL)pyrimidine
CID 25251903

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone (CID 82018283) is 1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone is CN1CCN(c2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is ZTONUUYECDTJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4OS/c1-21-8-10-22(11-9-21)16-6-7-19-17(20-16)24-12-15(23)13-2-4-14(18)5-3-13/h2-7H,8-12H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone?
1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 362.89 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 82018283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).