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

C19H16FN3O2S — CID 118017711

IUPAC2-fluoro-5-[[3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]benzonitrile
SMILESCc1sc2nc(Cc3ccc(F)c(C#N)c3)cc(=O)n2c1C1CC1CO
InChIInChI=1S/C19H16FN3O2S/c1-10-18(15-6-13(15)9-24)23-17(25)7-14(22-19(23)26-10)5-11-2-3-16(20)12(4-11)8-21/h2-4,7,13,15,24H,5-6,9H2,1H3
InChIKeyBUVNZZIXNQMJOR-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.76
Rot. Bonds4

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

2-fluoro-5-[[3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]benzonitrile (PubChem CID 118017711) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-fluoro-5-[[3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]benzonitrile
PubChem CID118017711
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name2-fluoro-5-[[3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]benzonitrile
SMILESCc1sc2nc(Cc3ccc(F)c(C#N)c3)cc(=O)n2c1C1CC1CO
InChIInChI=1S/C19H16FN3O2S/c1-10-18(15-6-13(15)9-24)23-17(25)7-14(22-19(23)26-10)5-11-2-3-16(20)12(4-11)8-21/h2-4,7,13,15,24H,5-6,9H2,1H3
InChIKeyBUVNZZIXNQMJOR-UHFFFAOYSA-N
XLogP2.76
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(3-chloro-4-fluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 122449370
3-(2-ethylcyclopropyl)-7-[(4-fluorophenoxy)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 122449355
2-fluoro-3-[(2-methyl-5-oxo-3-pyrimidin-5-yl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]benzonitrile
CID 118010098
3-cyclopropyl-7-[(N-ethyl-2-fluoroanilino)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 122438549
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
N-ethyl-7-[(2-ethyl-4,5-difluorophenyl)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118017600
7-[(4-chloro-2-methylphenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 122449369
5-[(2-amino-4-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile
CID 62316337
7-[(2,3-difluorophenyl)methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118010654
3-bromo-2-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118010827
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
7-[[3-cyclopropyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile
CID 118018029

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]benzonitrile (CID 118017711) is 2-fluoro-5-[[3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]benzonitrile is Cc1sc2nc(Cc3ccc(F)c(C#N)c3)cc(=O)n2c1C1CC1CO.
What is the InChIKey of 2-fluoro-5-[[3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]benzonitrile?
The InChIKey is BUVNZZIXNQMJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c1-10-18(15-6-13(15)9-24)23-17(25)7-14(22-19(23)26-10)5-11-2-3-16(20)12(4-11)8-21/h2-4,7,13,15,24H,5-6,9H2,1H3.
What are the key properties of 2-fluoro-5-[[3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]benzonitrile?
2-fluoro-5-[[3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]benzonitrile has a molecular weight of 369.42 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 118017711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).