[6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate

C16H14FN3O3S — CID 20626983

IUPAC[6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate
SMILESCn1c(=O)c(Cc2ccc(F)cc2)cc2cnc(OS(C)=O)nc21
InChIInChI=1S/C16H14FN3O3S/c1-20-14-12(9-18-16(19-14)23-24(2)22)8-11(15(20)21)7-10-3-5-13(17)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyZPEMHBDFULNVIL-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.73
Rot. Bonds4

About [6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate

[6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate (PubChem CID 20626983) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is [6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate.

Molecular Properties

Compound Name[6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate
PubChem CID20626983
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name[6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate
SMILESCn1c(=O)c(Cc2ccc(F)cc2)cc2cnc(OS(C)=O)nc21
InChIInChI=1S/C16H14FN3O3S/c1-20-14-12(9-18-16(19-14)23-24(2)22)8-11(15(20)21)7-10-3-5-13(17)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyZPEMHBDFULNVIL-UHFFFAOYSA-N
XLogP1.73
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate?
The IUPAC name of [6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate (CID 20626983) is [6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate.
What is the SMILES notation for [6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate?
The canonical SMILES for [6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate is Cn1c(=O)c(Cc2ccc(F)cc2)cc2cnc(OS(C)=O)nc21.
What is the InChIKey of [6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate?
The InChIKey is ZPEMHBDFULNVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c1-20-14-12(9-18-16(19-14)23-24(2)22)8-11(15(20)21)7-10-3-5-13(17)6-4-10/h3-6,8-9H,7H2,1-2H3.
What are the key properties of [6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate?
[6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate has a molecular weight of 347.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate is sourced from PubChem (CID 20626983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).