2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile

C19H12FN5OS — CID 118010098

IUPAC2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile
SMILESCc1sc2nc(Cc3cccc(C#N)c3F)cc(=O)n2c1-c1cncnc1
InChIInChI=1S/C19H12FN5OS/c1-11-18(14-8-22-10-23-9-14)25-16(26)6-15(24-19(25)27-11)5-12-3-2-4-13(7-21)17(12)20/h2-4,6,8-10H,5H2,1H3
InChIKeyFTSYLPLHCKMVBP-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.12
Rot. Bonds3

About 2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile

2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile (PubChem CID 118010098) has the molecular formula C19H12FN5OS and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile
PubChem CID118010098
Molecular FormulaC19H12FN5OS
Molecular Weight377.40 g/mol
Exact Mass377.07
IUPAC Name2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile
SMILESCc1sc2nc(Cc3cccc(C#N)c3F)cc(=O)n2c1-c1cncnc1
InChIInChI=1S/C19H12FN5OS/c1-11-18(14-8-22-10-23-9-14)25-16(26)6-15(24-19(25)27-11)5-12-3-2-4-13(7-21)17(12)20/h2-4,6,8-10H,5H2,1H3
InChIKeyFTSYLPLHCKMVBP-UHFFFAOYSA-N
XLogP3.12
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile (CID 118010098) is 2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile is Cc1sc2nc(Cc3cccc(C#N)c3F)cc(=O)n2c1-c1cncnc1.
What is the InChIKey of 2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile?
The InChIKey is FTSYLPLHCKMVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN5OS/c1-11-18(14-8-22-10-23-9-14)25-16(26)6-15(24-19(25)27-11)5-12-3-2-4-13(7-21)17(12)20/h2-4,6,8-10H,5H2,1H3.
What are the key properties of 2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile?
2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile has a molecular weight of 377.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile is sourced from PubChem (CID 118010098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).