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

C19H18FN3O2S — CID 20879318

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2cccnc2nc(SCc2ccc(F)cc2)n1CC1CCCO1
InChIInChI=1S/C19H18FN3O2S/c20-14-7-5-13(6-8-14)12-26-19-22-17-16(4-1-9-21-17)18(24)23(19)11-15-3-2-10-25-15/h1,4-9,15H,2-3,10-12H2
InChIKeyPZNIWPMJMNNBQC-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.40
Rot. Bonds5

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

2-[(4-fluorophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 20879318) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID20879318
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2cccnc2nc(SCc2ccc(F)cc2)n1CC1CCCO1
InChIInChI=1S/C19H18FN3O2S/c20-14-7-5-13(6-8-14)12-26-19-22-17-16(4-1-9-21-17)18(24)23(19)11-15-3-2-10-25-15/h1,4-9,15H,2-3,10-12H2
InChIKeyPZNIWPMJMNNBQC-UHFFFAOYSA-N
XLogP3.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one (CID 20879318) is 2-[(4-fluorophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one is O=c1c2cccnc2nc(SCc2ccc(F)cc2)n1CC1CCCO1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is PZNIWPMJMNNBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c20-14-7-5-13(6-8-14)12-26-19-22-17-16(4-1-9-21-17)18(24)23(19)11-15-3-2-10-25-15/h1,4-9,15H,2-3,10-12H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 371.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 20879318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).