2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine

C17H20FN3S — CID 852310

IUPAC2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine
SMILESCC(C)Sc1cc(N2CCCC2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H20FN3S/c1-12(2)22-16-11-15(21-9-3-4-10-21)19-17(20-16)13-5-7-14(18)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyHMQNNONMKZWJAI-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.38
Rot. Bonds4

About 2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine

2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 852310) has the molecular formula C17H20FN3S and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID852310
Molecular FormulaC17H20FN3S
Molecular Weight317.43 g/mol
Exact Mass317.14
IUPAC Name2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine
SMILESCC(C)Sc1cc(N2CCCC2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H20FN3S/c1-12(2)22-16-11-15(21-9-3-4-10-21)19-17(20-16)13-5-7-14(18)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyHMQNNONMKZWJAI-UHFFFAOYSA-N
XLogP4.38
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Acetyl-6-methylthio-2-phenyl-4-pyrrolidinylpyrimidine
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
Ethyl 2-(4-fluorophenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl sulfide
CID 852309
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 2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine (CID 852310) is 2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine is CC(C)Sc1cc(N2CCCC2)nc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is HMQNNONMKZWJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3S/c1-12(2)22-16-11-15(21-9-3-4-10-21)19-17(20-16)13-5-7-14(18)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 317.43 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 852310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).