methyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C16H19FN4O3S — CID 135243764

IUPACmethyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2C3CCC2C(F)OC3)NC(c2nccs2)=NC1
InChIInChI=1S/C16H19FN4O3S/c1-23-16(22)10-6-19-14(15-18-4-5-25-15)20-11(10)7-21-9-2-3-12(21)13(17)24-8-9/h4-5,9,12-13H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyXVIGTAWWSSFQHI-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.08
Rot. Bonds4

About methyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 135243764) has the molecular formula C16H19FN4O3S and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID135243764
Molecular FormulaC16H19FN4O3S
Molecular Weight366.42 g/mol
Exact Mass366.12
IUPAC Namemethyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2C3CCC2C(F)OC3)NC(c2nccs2)=NC1
InChIInChI=1S/C16H19FN4O3S/c1-23-16(22)10-6-19-14(15-18-4-5-25-15)20-11(10)7-21-9-2-3-12(21)13(17)24-8-9/h4-5,9,12-13H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyXVIGTAWWSSFQHI-UHFFFAOYSA-N
XLogP1.08
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 135243764) is methyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2C3CCC2C(F)OC3)NC(c2nccs2)=NC1.
What is the InChIKey of methyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is XVIGTAWWSSFQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3S/c1-23-16(22)10-6-19-14(15-18-4-5-25-15)20-11(10)7-21-9-2-3-12(21)13(17)24-8-9/h4-5,9,12-13H,2-3,6-8H2,1H3,(H,19,20).
What are the key properties of methyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135243764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).