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

C17H20ClN3S — CID 7315397

IUPAC2-(2-chlorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine
SMILESCC(C)Sc1cc(N2CCCC2)nc(-c2ccccc2Cl)n1
InChIInChI=1S/C17H20ClN3S/c1-12(2)22-16-11-15(21-9-5-6-10-21)19-17(20-16)13-7-3-4-8-14(13)18/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3
InChIKeyFVHGFTBIBAINTE-UHFFFAOYSA-N
MW333.89 g/mol
LogP4.90
Rot. Bonds4

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

2-(2-chlorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 7315397) has the molecular formula C17H20ClN3S and a molecular weight of 333.89 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID7315397
Molecular FormulaC17H20ClN3S
Molecular Weight333.89 g/mol
Exact Mass333.11
IUPAC Name2-(2-chlorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine
SMILESCC(C)Sc1cc(N2CCCC2)nc(-c2ccccc2Cl)n1
InChIInChI=1S/C17H20ClN3S/c1-12(2)22-16-11-15(21-9-5-6-10-21)19-17(20-16)13-7-3-4-8-14(13)18/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3
InChIKeyFVHGFTBIBAINTE-UHFFFAOYSA-N
XLogP4.90
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.89
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-(2-chlorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine (CID 7315397) is 2-(2-chlorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-(2-chlorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-(2-chlorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine is CC(C)Sc1cc(N2CCCC2)nc(-c2ccccc2Cl)n1.
What is the InChIKey of 2-(2-chlorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is FVHGFTBIBAINTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3S/c1-12(2)22-16-11-15(21-9-5-6-10-21)19-17(20-16)13-7-3-4-8-14(13)18/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine?
2-(2-chlorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 333.89 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-propan-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 7315397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).