2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine

C17H20ClN3OS — CID 1476812

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine
SMILESCOCc1cc(N2CCCC2)nc(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H20ClN3OS/c1-22-11-15-10-16(21-8-2-3-9-21)20-17(19-15)23-12-13-4-6-14(18)7-5-13/h4-7,10H,2-3,8-9,11-12H2,1H3
InChIKeyGKUPOJZJNNSVJK-UHFFFAOYSA-N
MW349.89 g/mol
LogP4.17
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine

2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine (PubChem CID 1476812) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine
PubChem CID1476812
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine
SMILESCOCc1cc(N2CCCC2)nc(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H20ClN3OS/c1-22-11-15-10-16(21-8-2-3-9-21)20-17(19-15)23-12-13-4-6-14(18)7-5-13/h4-7,10H,2-3,8-9,11-12H2,1H3
InChIKeyGKUPOJZJNNSVJK-UHFFFAOYSA-N
XLogP4.17
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine (CID 1476812) is 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine is COCc1cc(N2CCCC2)nc(SCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is GKUPOJZJNNSVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-22-11-15-10-16(21-8-2-3-9-21)20-17(19-15)23-12-13-4-6-14(18)7-5-13/h4-7,10H,2-3,8-9,11-12H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine?
2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 349.89 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 1476812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).