4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine

C19H14F2N2O3S — CID 46154792

IUPAC4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine
SMILESCc1cc(Oc2ccc3c(c2)OCO3)nc(SCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C19H14F2N2O3S/c1-11-4-18(26-15-2-3-16-17(8-15)25-10-24-16)23-19(22-11)27-9-12-5-13(20)7-14(21)6-12/h2-8H,9-10H2,1H3
InChIKeyXXXGCDONSDEKFU-UHFFFAOYSA-N
MW388.40 g/mol
LogP4.88
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine

4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine (PubChem CID 46154792) has the molecular formula C19H14F2N2O3S and a molecular weight of 388.40 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine
PubChem CID46154792
Molecular FormulaC19H14F2N2O3S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine
SMILESCc1cc(Oc2ccc3c(c2)OCO3)nc(SCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C19H14F2N2O3S/c1-11-4-18(26-15-2-3-16-17(8-15)25-10-24-16)23-19(22-11)27-9-12-5-13(20)7-14(21)6-12/h2-8H,9-10H2,1H3
InChIKeyXXXGCDONSDEKFU-UHFFFAOYSA-N
XLogP4.88
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033317
4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033830
2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine
CID 46033669
4-methyl-6-(3-methylphenoxy)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine
CID 46033960
6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine
CID 80874544
4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine
CID 46033665
5-(4-ethylphenoxy)-1,3-benzodioxole
CID 142013581
6-(1,3-benzodioxol-5-yloxy)-N,2-dimethylpyrimidin-4-amine
CID 80882204
4-methyl-6-phenoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46034104
4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
CID 46033410
1-[4-[2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
CID 46034050
4,6-dimethyl-2-[(4-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine
CID 4620761

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine (CID 46154792) is 4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine is Cc1cc(Oc2ccc3c(c2)OCO3)nc(SCc2cc(F)cc(F)c2)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine?
The InChIKey is XXXGCDONSDEKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O3S/c1-11-4-18(26-15-2-3-16-17(8-15)25-10-24-16)23-19(22-11)27-9-12-5-13(20)7-14(21)6-12/h2-8H,9-10H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine?
4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine has a molecular weight of 388.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine is sourced from PubChem (CID 46154792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).