3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol

C9H13FN2O2S — CID 103880320

IUPAC3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol
SMILESCCc1ncnc(SCC(O)CO)c1F
InChIInChI=1S/C9H13FN2O2S/c1-2-7-8(10)9(12-5-11-7)15-4-6(14)3-13/h5-6,13-14H,2-4H2,1H3
InChIKeyDRJJEHJZTSADGK-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.62
Rot. Bonds5

About 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol

3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol (PubChem CID 103880320) has the molecular formula C9H13FN2O2S and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol
PubChem CID103880320
Molecular FormulaC9H13FN2O2S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Name3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol
SMILESCCc1ncnc(SCC(O)CO)c1F
InChIInChI=1S/C9H13FN2O2S/c1-2-7-8(10)9(12-5-11-7)15-4-6(14)3-13/h5-6,13-14H,2-4H2,1H3
InChIKeyDRJJEHJZTSADGK-UHFFFAOYSA-N
XLogP0.62
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80894376
3-(5-fluoro-6-methylpyrimidin-4-yl)sulfanyl-2-methylpropan-1-ol
CID 103736624
3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80894857
2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]butan-1-ol
CID 103867388
3-(6-bromoquinazolin-4-yl)sulfanylpropane-1,2-diol
CID 21002563
4-(2,3-dihydroxypropylsulfanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 79682367
3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 81138238
3-[(6-fluoro-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 79683055
(2S)-3-[(7-butyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]propane-1,2-diol
CID 7582193
3-[[6-(1-aminopropyl)-3-pyridinyl]sulfanyl]propane-1,2-diol
CID 112585176
3-[5-ethyl-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methylpropan-1-ol
CID 80891280
3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 79718915

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol (CID 103880320) is 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol is CCc1ncnc(SCC(O)CO)c1F.
What is the InChIKey of 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol?
The InChIKey is DRJJEHJZTSADGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O2S/c1-2-7-8(10)9(12-5-11-7)15-4-6(14)3-13/h5-6,13-14H,2-4H2,1H3.
What are the key properties of 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol?
3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol has a molecular weight of 232.28 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 103880320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).