4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine

C14H14FN3O2S — CID 115479565

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(Sc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H14FN3O2S/c1-2-16-14-17-8-10(15)13(18-14)21-9-3-4-11-12(7-9)20-6-5-19-11/h3-4,7-8H,2,5-6H2,1H3,(H,16,17,18)
InChIKeyBDRCAWBBTXKDJD-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.97
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine (PubChem CID 115479565) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine
PubChem CID115479565
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(Sc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H14FN3O2S/c1-2-16-14-17-8-10(15)13(18-14)21-9-3-4-11-12(7-9)20-6-5-19-11/h3-4,7-8H,2,5-6H2,1H3,(H,16,17,18)
InChIKeyBDRCAWBBTXKDJD-UHFFFAOYSA-N
XLogP2.97
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-fluoropyrimidin-2-yl]hydrazine
CID 115479600
4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine
CID 80893337
N-ethyl-5-fluoro-4-phenylsulfanylpyrimidin-2-amine
CID 80887336
N-ethyl-5-fluoro-4-pyridin-4-ylsulfanylpyrimidin-2-amine
CID 80890860
N-ethyl-5-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylpyrimidin-2-amine
CID 80892715
4-cyclopentylsulfanyl-N-ethyl-5-fluoropyrimidin-2-amine
CID 80889927
N-ethyl-5-fluoro-4-propylsulfanylpyrimidin-2-amine
CID 80887050
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanylbutan-2-ol
CID 107772815
2-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 80893235
4-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyrimidine
CID 115478629
5-fluoro-4-(4-fluorophenyl)sulfanyl-N-methylpyrimidin-2-amine
CID 80883253
3-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine
CID 113318405

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine (CID 115479565) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine is CCNc1ncc(F)c(Sc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine?
The InChIKey is BDRCAWBBTXKDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c1-2-16-14-17-8-10(15)13(18-14)21-9-3-4-11-12(7-9)20-6-5-19-11/h3-4,7-8H,2,5-6H2,1H3,(H,16,17,18).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine has a molecular weight of 307.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 115479565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).