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

C17H21N3S — CID 852311

IUPAC4-ethylsulfanyl-2-(4-methylphenyl)-6-pyrrolidin-1-ylpyrimidine
SMILESCCSc1cc(N2CCCC2)nc(-c2ccc(C)cc2)n1
InChIInChI=1S/C17H21N3S/c1-3-21-16-12-15(20-10-4-5-11-20)18-17(19-16)14-8-6-13(2)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyMDASEMGDCKXBSM-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.16
Rot. Bonds4

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

4-ethylsulfanyl-2-(4-methylphenyl)-6-pyrrolidin-1-ylpyrimidine (PubChem CID 852311) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-(4-methylphenyl)-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-ethylsulfanyl-2-(4-methylphenyl)-6-pyrrolidin-1-ylpyrimidine
PubChem CID852311
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name4-ethylsulfanyl-2-(4-methylphenyl)-6-pyrrolidin-1-ylpyrimidine
SMILESCCSc1cc(N2CCCC2)nc(-c2ccc(C)cc2)n1
InChIInChI=1S/C17H21N3S/c1-3-21-16-12-15(20-10-4-5-11-20)18-17(19-16)14-8-6-13(2)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyMDASEMGDCKXBSM-UHFFFAOYSA-N
XLogP4.16
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Amino-2-(4-methylphenyl)-6-(methylthio)pyrimidine-5-carbonitrile
CID 2726872
1-(4-Methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone
CID 766644
2-Phenyl-4-(2-propen-1-ylthio)-pyrimidine
CID 96753
Ethyl 2-(3-methylphenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl sulfide
CID 852307
Ethyl 2-(4-fluorophenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl sulfide
CID 852309
2-(4-Fluorophenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl isopropyl sulfide
CID 852310
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
N,N-dimethyl-3-[(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)thio]-1-propanamine
CID 1998473
Methyl [2-phenyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]methyl sulfide
CID 3554656
Ethyl 6-(4-morpholinyl)-2-phenyl-4-pyrimidinyl sulfide
CID 4461938

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-(4-methylphenyl)-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-ethylsulfanyl-2-(4-methylphenyl)-6-pyrrolidin-1-ylpyrimidine (CID 852311) is 4-ethylsulfanyl-2-(4-methylphenyl)-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-ethylsulfanyl-2-(4-methylphenyl)-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-ethylsulfanyl-2-(4-methylphenyl)-6-pyrrolidin-1-ylpyrimidine is CCSc1cc(N2CCCC2)nc(-c2ccc(C)cc2)n1.
What is the InChIKey of 4-ethylsulfanyl-2-(4-methylphenyl)-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is MDASEMGDCKXBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-3-21-16-12-15(20-10-4-5-11-20)18-17(19-16)14-8-6-13(2)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3.
What are the key properties of 4-ethylsulfanyl-2-(4-methylphenyl)-6-pyrrolidin-1-ylpyrimidine?
4-ethylsulfanyl-2-(4-methylphenyl)-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 299.44 g/mol, XLogP of 4.16, 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-methylphenyl)-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 852311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).