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

C16H18FN3S — CID 852309

IUPAC4-ethylsulfanyl-2-(4-fluorophenyl)-6-pyrrolidin-1-ylpyrimidine
SMILESCCSc1cc(N2CCCC2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3S/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
InChIKeyHPRLCDAZUIBOPM-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.99
Rot. Bonds4

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

4-ethylsulfanyl-2-(4-fluorophenyl)-6-pyrrolidin-1-ylpyrimidine (PubChem CID 852309) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-(4-fluorophenyl)-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-ethylsulfanyl-2-(4-fluorophenyl)-6-pyrrolidin-1-ylpyrimidine
PubChem CID852309
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name4-ethylsulfanyl-2-(4-fluorophenyl)-6-pyrrolidin-1-ylpyrimidine
SMILESCCSc1cc(N2CCCC2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3S/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
InChIKeyHPRLCDAZUIBOPM-UHFFFAOYSA-N
XLogP3.99
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone
CID 766644
2-[[2-(4-Fluorophenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
CID 60202339
2-[[5-Ethyl-2-(3-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
CID 60202364
2-[[2-(3-Fluorophenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
CID 60202365
2-[[5-Ethyl-2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
CID 60202626
2-Phenyl-4-(2-propen-1-ylthio)-pyrimidine
CID 96753
Ethyl 2-(3-methylphenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl sulfide
CID 852307
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
N,N-dimethyl-2-[(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)thio]ethanamine
CID 943582
Isopropyl [2-phenyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]methyl sulfide
CID 1479524

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-(4-fluorophenyl)-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-ethylsulfanyl-2-(4-fluorophenyl)-6-pyrrolidin-1-ylpyrimidine (CID 852309) is 4-ethylsulfanyl-2-(4-fluorophenyl)-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-ethylsulfanyl-2-(4-fluorophenyl)-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-ethylsulfanyl-2-(4-fluorophenyl)-6-pyrrolidin-1-ylpyrimidine is CCSc1cc(N2CCCC2)nc(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-ethylsulfanyl-2-(4-fluorophenyl)-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is HPRLCDAZUIBOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/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 4-ethylsulfanyl-2-(4-fluorophenyl)-6-pyrrolidin-1-ylpyrimidine?
4-ethylsulfanyl-2-(4-fluorophenyl)-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 303.41 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-(4-fluorophenyl)-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 852309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).