4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine

C16H19N3S — CID 852312

IUPAC4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine
SMILESCCSc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C16H19N3S/c1-2-20-15-12-14(19-10-6-7-11-19)17-16(18-15)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3
InChIKeyCLXVYDNWHUFKJJ-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.86
Rot. Bonds4

About 4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine

4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 852312) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID852312
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine
SMILESCCSc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C16H19N3S/c1-2-20-15-12-14(19-10-6-7-11-19)17-16(18-15)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3
InChIKeyCLXVYDNWHUFKJJ-UHFFFAOYSA-N
XLogP3.86
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(Benzylsulfanyl)pyrimidine-2,4-diamine
CID 235894
4-(Methanesulfonylmethyl)-2-phenyl-6-(pyrrolidin-1-yl)pyrimidine
CID 1476707
1-(4-Methylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-5-yl)ethanone
CID 766644
3-benzyl-7-(dimethylamino)-5-methyl[1,3]thiazolo[4,5-d]pyrimidine-2(3H)-thione
CID 4916058
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
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-phenyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine (CID 852312) is 4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine is CCSc1cc(N2CCCC2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is CLXVYDNWHUFKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-2-20-15-12-14(19-10-6-7-11-19)17-16(18-15)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3.
What are the key properties of 4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine?
4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 285.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 852312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).