2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine

C18H19N5S — CID 70709377

IUPAC2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine
SMILESc1ccc(CSc2ncc(-c3nccn3C3CCNC3)cn2)cc1
InChIInChI=1S/C18H19N5S/c1-2-4-14(5-3-1)13-24-18-21-10-15(11-22-18)17-20-8-9-23(17)16-6-7-19-12-16/h1-5,8-11,16,19H,6-7,12-13H2
InChIKeyWMECOCDHQLUFEV-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.17
Rot. Bonds5

About 2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine

2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine (PubChem CID 70709377) has the molecular formula C18H19N5S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine
PubChem CID70709377
Molecular FormulaC18H19N5S
Molecular Weight337.45 g/mol
Exact Mass337.14
IUPAC Name2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine
SMILESc1ccc(CSc2ncc(-c3nccn3C3CCNC3)cn2)cc1
InChIInChI=1S/C18H19N5S/c1-2-4-14(5-3-1)13-24-18-21-10-15(11-22-18)17-20-8-9-23(17)16-6-7-19-12-16/h1-5,8-11,16,19H,6-7,12-13H2
InChIKeyWMECOCDHQLUFEV-UHFFFAOYSA-N
XLogP3.17
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride
CID 154923690
4-(2-naphthalen-2-ylimidazol-1-yl)piperidine
CID 68729306
4-[2-(4-bromophenyl)imidazol-1-yl]piperidine
CID 82559669
4-[2-(3-bromophenyl)imidazol-1-yl]piperidine
CID 82559766
(3S,4S)-4-(2-pyridin-3-ylimidazol-1-yl)piperidin-3-ol
CID 154818382
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 50975143
(1R,6S)-9-benzyl-3,9-diazabicyclo[4.2.1]nonane
CID 51893403
2-chloro-3-[1-[(3R)-piperidin-3-yl]imidazol-2-yl]phenol
CID 156583604
(3R,4S)-4-[2-(2,6-difluorophenyl)imidazol-1-yl]-3-methylpiperidine
CID 146044197
N-benzyl-5-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyrimidin-2-amine;formic acid
CID 171325246
5-benzyl-1-pyrrolidin-3-yltriazole
CID 115036795
4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide
CID 119453539

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine?
The IUPAC name of 2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine (CID 70709377) is 2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine?
The canonical SMILES for 2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine is c1ccc(CSc2ncc(-c3nccn3C3CCNC3)cn2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine?
The InChIKey is WMECOCDHQLUFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S/c1-2-4-14(5-3-1)13-24-18-21-10-15(11-22-18)17-20-8-9-23(17)16-6-7-19-12-16/h1-5,8-11,16,19H,6-7,12-13H2.
What are the key properties of 2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine?
2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine has a molecular weight of 337.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine is sourced from PubChem (CID 70709377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).