7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H21F2N3O2S — CID 91669214

IUPAC7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(CN(CCF)c3ccc(F)cc3)cc(=O)n2c1C1CC1CO
InChIInChI=1S/C20H21F2N3O2S/c1-12-19(17-8-13(17)11-26)25-18(27)9-15(23-20(25)28-12)10-24(7-6-21)16-4-2-14(22)3-5-16/h2-5,9,13,17,26H,6-8,10-11H2,1H3
InChIKeyUPCMQIKEUIWARO-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.28
Rot. Bonds7

About 7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 91669214) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is 7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID91669214
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC Name7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(CN(CCF)c3ccc(F)cc3)cc(=O)n2c1C1CC1CO
InChIInChI=1S/C20H21F2N3O2S/c1-12-19(17-8-13(17)11-26)25-18(27)9-15(23-20(25)28-12)10-24(7-6-21)16-4-2-14(22)3-5-16/h2-5,9,13,17,26H,6-8,10-11H2,1H3
InChIKeyUPCMQIKEUIWARO-UHFFFAOYSA-N
XLogP3.28
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 91669214) is 7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1sc2nc(CN(CCF)c3ccc(F)cc3)cc(=O)n2c1C1CC1CO.
What is the InChIKey of 7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UPCMQIKEUIWARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c1-12-19(17-8-13(17)11-26)25-18(27)9-15(23-20(25)28-12)10-24(7-6-21)16-4-2-14(22)3-5-16/h2-5,9,13,17,26H,6-8,10-11H2,1H3.
What are the key properties of 7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 405.47 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-fluoro-N-(2-fluoroethyl)anilino]methyl]-3-[2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 91669214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).