2-phenyl-4-(propan-2-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine

C18H23N3S — CID 1479524

IUPAC2-phenyl-4-(propan-2-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine
SMILESCC(C)SCc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C18H23N3S/c1-14(2)22-13-16-12-17(21-10-6-7-11-21)20-18(19-16)15-8-4-3-5-9-15/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3
InChIKeyIQKKQHJAKCHTLJ-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.39
Rot. Bonds5

About 2-phenyl-4-(propan-2-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine

2-phenyl-4-(propan-2-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine (PubChem CID 1479524) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-phenyl-4-(propan-2-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(propan-2-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine
PubChem CID1479524
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name2-phenyl-4-(propan-2-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine
SMILESCC(C)SCc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C18H23N3S/c1-14(2)22-13-16-12-17(21-10-6-7-11-21)20-18(19-16)15-8-4-3-5-9-15/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3
InChIKeyIQKKQHJAKCHTLJ-UHFFFAOYSA-N
XLogP4.39
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.39
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-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-phenyl-4-(propan-2-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine (CID 1479524) is 2-phenyl-4-(propan-2-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-phenyl-4-(propan-2-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-phenyl-4-(propan-2-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine is CC(C)SCc1cc(N2CCCC2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-phenyl-4-(propan-2-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is IQKKQHJAKCHTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c1-14(2)22-13-16-12-17(21-10-6-7-11-21)20-18(19-16)15-8-4-3-5-9-15/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3.
What are the key properties of 2-phenyl-4-(propan-2-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine?
2-phenyl-4-(propan-2-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 313.47 g/mol, XLogP of 4.39, 5 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-ylsulfanylmethyl)-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 1479524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).