2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine

C17H21N3S — CID 852314

IUPAC2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine
SMILESCC(C)Sc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C17H21N3S/c1-13(2)21-16-12-15(20-10-6-7-11-20)18-17(19-16)14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3
InChIKeyNKTKIUMYRPZGOC-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.24
Rot. Bonds4

About 2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine

2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 852314) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID852314
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine
SMILESCC(C)Sc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C17H21N3S/c1-13(2)21-16-12-15(20-10-6-7-11-20)18-17(19-16)14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3
InChIKeyNKTKIUMYRPZGOC-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine (CID 852314) is 2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine is CC(C)Sc1cc(N2CCCC2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is NKTKIUMYRPZGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-13(2)21-16-12-15(20-10-6-7-11-20)18-17(19-16)14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3.
What are the key properties of 2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 299.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 852314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).