2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one

C20H20FN3O3S — CID 60523268

IUPAC2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(F)cc1CSc1nc2ncccc2c(=O)n1CC1CCCO1
InChIInChI=1S/C20H20FN3O3S/c1-26-17-7-6-14(21)10-13(17)12-28-20-23-18-16(5-2-8-22-18)19(25)24(20)11-15-4-3-9-27-15/h2,5-8,10,15H,3-4,9,11-12H2,1H3
InChIKeyKSIWDDXYFZYLQF-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.41
Rot. Bonds6

About 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one

2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 60523268) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID60523268
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(F)cc1CSc1nc2ncccc2c(=O)n1CC1CCCO1
InChIInChI=1S/C20H20FN3O3S/c1-26-17-7-6-14(21)10-13(17)12-28-20-23-18-16(5-2-8-22-18)19(25)24(20)11-15-4-3-9-27-15/h2,5-8,10,15H,3-4,9,11-12H2,1H3
InChIKeyKSIWDDXYFZYLQF-UHFFFAOYSA-N
XLogP3.41
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one (CID 60523268) is 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one is COc1ccc(F)cc1CSc1nc2ncccc2c(=O)n1CC1CCCO1.
What is the InChIKey of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is KSIWDDXYFZYLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-26-17-7-6-14(21)10-13(17)12-28-20-23-18-16(5-2-8-22-18)19(25)24(20)11-15-4-3-9-27-15/h2,5-8,10,15H,3-4,9,11-12H2,1H3.
What are the key properties of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 401.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 60523268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).