5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole

C18H13FN4OS — CID 172858521

IUPAC5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole
SMILESCc1nc(SCc2ncc(-c3ccc(F)cc3)o2)c2cccnc2n1
InChIInChI=1S/C18H13FN4OS/c1-11-22-17-14(3-2-8-20-17)18(23-11)25-10-16-21-9-15(24-16)12-4-6-13(19)7-5-12/h2-9H,10H2,1H3
InChIKeyZAQABJBOMACBIL-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.42
Rot. Bonds4

About 5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole

5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole (PubChem CID 172858521) has the molecular formula C18H13FN4OS and a molecular weight of 352.39 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole
PubChem CID172858521
Molecular FormulaC18H13FN4OS
Molecular Weight352.39 g/mol
Exact Mass352.08
IUPAC Name5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole
SMILESCc1nc(SCc2ncc(-c3ccc(F)cc3)o2)c2cccnc2n1
InChIInChI=1S/C18H13FN4OS/c1-11-22-17-14(3-2-8-20-17)18(23-11)25-10-16-21-9-15(24-16)12-4-6-13(19)7-5-12/h2-9H,10H2,1H3
InChIKeyZAQABJBOMACBIL-UHFFFAOYSA-N
XLogP4.42
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole (CID 172858521) is 5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole is Cc1nc(SCc2ncc(-c3ccc(F)cc3)o2)c2cccnc2n1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole?
The InChIKey is ZAQABJBOMACBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4OS/c1-11-22-17-14(3-2-8-20-17)18(23-11)25-10-16-21-9-15(24-16)12-4-6-13(19)7-5-12/h2-9H,10H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole?
5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole has a molecular weight of 352.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 172858521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).