2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine

C18H21FN2O2S — CID 3485228

IUPAC2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCCC2(c3ccc(F)cc3)OCCO2)n1
InChIInChI=1S/C18H21FN2O2S/c1-13-12-14(2)21-17(20-13)24-11-3-8-18(22-9-10-23-18)15-4-6-16(19)7-5-15/h4-7,12H,3,8-11H2,1-2H3
InChIKeyBBROKGOIKQJOHT-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.00
Rot. Bonds6

About 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine

2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine (PubChem CID 3485228) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine
PubChem CID3485228
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCCC2(c3ccc(F)cc3)OCCO2)n1
InChIInChI=1S/C18H21FN2O2S/c1-13-12-14(2)21-17(20-13)24-11-3-8-18(22-9-10-23-18)15-4-6-16(19)7-5-15/h4-7,12H,3,8-11H2,1-2H3
InChIKeyBBROKGOIKQJOHT-UHFFFAOYSA-N
XLogP4.00
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Benzyl S-4,6-dimethylpyrimidin-2-yl thiocarbonate
CID 563496
2-(Benzyloxy)-1-[(butylsulfinyl)methyl]ethyl [(4,6-dimethyl-2-pyrimidinyl)thio]acetate
CID 2924584
Cambridge id 5346854
CID 3770739
Cambridge id 5353925
CID 3480854
4-Chloro-2-[[(2,3-difluorophenyl)methyl]thio]-6-[2-(2,2-dimethyl[1,3]dioxolan-4-yl)-vinyl]-pyrimidine
CID 86619862
4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidine
CID 87250147
4-Chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]pyrimidine
CID 87250149
4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(E)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethenyl]pyrimidine
CID 140526007
1-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-3-phenylmethoxypropan-2-ol
CID 602976
2-[3-[2-(4-Fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine
CID 3414785
2-[3-[2-(4-Fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 3678558
2-[3-[2-(4-Fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]pyrimidine-4,6-diamine
CID 4398502

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine (CID 3485228) is 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(SCCCC2(c3ccc(F)cc3)OCCO2)n1.
What is the InChIKey of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is BBROKGOIKQJOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-13-12-14(2)21-17(20-13)24-11-3-8-18(22-9-10-23-18)15-4-6-16(19)7-5-15/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine?
2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine has a molecular weight of 348.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 3485228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).