4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine

C16H19N3S — CID 3554656

IUPAC4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine
SMILESCSCc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C16H19N3S/c1-20-12-14-11-15(19-9-5-6-10-19)18-16(17-14)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3
InChIKeyRIQNFTFJNVYJQD-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.61
Rot. Bonds4

About 4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine

4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 3554656) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID3554656
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine
SMILESCSCc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C16H19N3S/c1-20-12-14-11-15(19-9-5-6-10-19)18-16(17-14)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3
InChIKeyRIQNFTFJNVYJQD-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine (CID 3554656) is 4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine is CSCc1cc(N2CCCC2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is RIQNFTFJNVYJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-20-12-14-11-15(19-9-5-6-10-19)18-16(17-14)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3.
What are the key properties of 4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine?
4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 285.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 3554656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).