2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol

C20H20FN5OS — CID 70108396

IUPAC2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1nnc(NC2=NCC(O)CN2)s1
InChIInChI=1S/C20H20FN5OS/c1-12(14-7-8-16(17(21)9-14)13-5-3-2-4-6-13)18-25-26-20(28-18)24-19-22-10-15(27)11-23-19/h2-9,12,15,27H,10-11H2,1H3,(H2,22,23,24,26)
InChIKeyDCPSPYLUBYIULP-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.23
Rot. Bonds4

About 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol

2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol (PubChem CID 70108396) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol.

Molecular Properties

Compound Name2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol
PubChem CID70108396
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Name2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1nnc(NC2=NCC(O)CN2)s1
InChIInChI=1S/C20H20FN5OS/c1-12(14-7-8-16(17(21)9-14)13-5-3-2-4-6-13)18-25-26-20(28-18)24-19-22-10-15(27)11-23-19/h2-9,12,15,27H,10-11H2,1H3,(H2,22,23,24,26)
InChIKeyDCPSPYLUBYIULP-UHFFFAOYSA-N
XLogP3.23
TPSA82.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol?
The IUPAC name of 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol (CID 70108396) is 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol.
What is the SMILES notation for 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol?
The canonical SMILES for 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol is CC(c1ccc(-c2ccccc2)c(F)c1)c1nnc(NC2=NCC(O)CN2)s1.
What is the InChIKey of 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol?
The InChIKey is DCPSPYLUBYIULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5OS/c1-12(14-7-8-16(17(21)9-14)13-5-3-2-4-6-13)18-25-26-20(28-18)24-19-22-10-15(27)11-23-19/h2-9,12,15,27H,10-11H2,1H3,(H2,22,23,24,26).
What are the key properties of 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol?
2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol has a molecular weight of 397.48 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]amino]-1,4,5,6-tetrahydropyrimidin-5-ol is sourced from PubChem (CID 70108396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).