2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol

C18H19FN4O3S — CID 67432076

IUPAC2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol
SMILESCOc1nc(Nc2cc(C)cc(-c3cnc(C(C)(O)CO)s3)c2)ncc1F
InChIInChI=1S/C18H19FN4O3S/c1-10-4-11(14-8-20-16(27-14)18(2,25)9-24)6-12(5-10)22-17-21-7-13(19)15(23-17)26-3/h4-8,24-25H,9H2,1-3H3,(H,21,22,23)
InChIKeyMHQDZSRKYGXHGD-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.00
Rot. Bonds6

About 2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol

2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol (PubChem CID 67432076) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol
PubChem CID67432076
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC Name2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol
SMILESCOc1nc(Nc2cc(C)cc(-c3cnc(C(C)(O)CO)s3)c2)ncc1F
InChIInChI=1S/C18H19FN4O3S/c1-10-4-11(14-8-20-16(27-14)18(2,25)9-24)6-12(5-10)22-17-21-7-13(19)15(23-17)26-3/h4-8,24-25H,9H2,1-3H3,(H,21,22,23)
InChIKeyMHQDZSRKYGXHGD-UHFFFAOYSA-N
XLogP3.00
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol?
The IUPAC name of 2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol (CID 67432076) is 2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol.
What is the SMILES notation for 2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol?
The canonical SMILES for 2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol is COc1nc(Nc2cc(C)cc(-c3cnc(C(C)(O)CO)s3)c2)ncc1F.
What is the InChIKey of 2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol?
The InChIKey is MHQDZSRKYGXHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c1-10-4-11(14-8-20-16(27-14)18(2,25)9-24)6-12(5-10)22-17-21-7-13(19)15(23-17)26-3/h4-8,24-25H,9H2,1-3H3,(H,21,22,23).
What are the key properties of 2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol?
2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol has a molecular weight of 390.44 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propane-1,2-diol is sourced from PubChem (CID 67432076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).