2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine

C16H18ClN3S — CID 852319

IUPAC2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine
SMILESCCSc1cc(N2CCCC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H18ClN3S/c1-2-21-15-11-14(20-9-3-4-10-20)18-16(19-15)12-5-7-13(17)8-6-12/h5-8,11H,2-4,9-10H2,1H3
InChIKeyZXEOCKPUJOLSPH-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.51
Rot. Bonds4

About 2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine

2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 852319) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID852319
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine
SMILESCCSc1cc(N2CCCC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H18ClN3S/c1-2-21-15-11-14(20-9-3-4-10-20)18-16(19-15)12-5-7-13(17)8-6-12/h5-8,11H,2-4,9-10H2,1H3
InChIKeyZXEOCKPUJOLSPH-UHFFFAOYSA-N
XLogP4.51
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Amino-2-(4-chlorophenyl)-6-(methylthio)pyrimidine-5-carbonitrile
CID 2726873
2-(2-Chlorophenyl)-6-(4-morpholinyl)-4-pyrimidinyl methyl sulfide
CID 852304
Ethyl 2-(3-methylphenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl sulfide
CID 852307
2-(4-Chlorophenyl)-6-(4-morpholinyl)-4-pyrimidinyl isopropyl sulfide
CID 852308
Ethyl 2-(4-fluorophenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl sulfide
CID 852309
2-(4-Fluorophenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl isopropyl sulfide
CID 852310
Ethyl 2-(4-methylphenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl sulfide
CID 852311
Isopropyl 2-phenyl-6-(1-pyrrolidinyl)-4-pyrimidinyl sulfide
CID 852314
2-(4-Chlorophenyl)-6-(4-morpholinyl)-4-pyrimidinyl ethyl sulfide
CID 852318
2-(2-Chlorophenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl isopropyl sulfide
CID 7315397
2-(2-Chlorophenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl ethyl sulfide
CID 852305
4-(Ethylsulfanyl)-2-phenyl-6-(1-pyrrolidinyl)pyrimidine
CID 852312

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine (CID 852319) is 2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine is CCSc1cc(N2CCCC2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is ZXEOCKPUJOLSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c1-2-21-15-11-14(20-9-3-4-10-20)18-16(19-15)12-5-7-13(17)8-6-12/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 319.86 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-ethylsulfanyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 852319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).