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

C15H15F2N4O3S- — CID 151620132

IUPAC6-[(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESO=C([O-])C1=C(CN2C3COCC2C(F)(F)C3)NC(c2nccs2)=NC1
InChIInChI=1S/C15H16F2N4O3S/c16-15(17)3-8-6-24-7-11(15)21(8)5-10-9(14(22)23)4-19-12(20-10)13-18-1-2-25-13/h1-2,8,11H,3-7H2,(H,19,20)(H,22,23)/p-1
InChIKeyQOIIRSMPUKFDFH-UHFFFAOYSA-M
MW369.37 g/mol
LogP-0.39
Rot. Bonds4

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

6-[(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 151620132) has the molecular formula C15H15F2N4O3S- and a molecular weight of 369.37 g/mol. Its IUPAC name is 6-[(6,6-difluoro-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 Name6-[(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID151620132
Molecular FormulaC15H15F2N4O3S-
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name6-[(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESO=C([O-])C1=C(CN2C3COCC2C(F)(F)C3)NC(c2nccs2)=NC1
InChIInChI=1S/C15H16F2N4O3S/c16-15(17)3-8-6-24-7-11(15)21(8)5-10-9(14(22)23)4-19-12(20-10)13-18-1-2-25-13/h1-2,8,11H,3-7H2,(H,19,20)(H,22,23)/p-1
InChIKeyQOIIRSMPUKFDFH-UHFFFAOYSA-M
XLogP-0.39
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(6,6-difluoro-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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Related Compounds

6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde
CID 142350480
ethyl 6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144930165
methyl 6-[[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139538417
methyl 9-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
CID 86292701
2-[8-[[4-(2-bromophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 123558969
3-[(2R)-4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid
CID 144930179
methyl 6-[(7-acetamido-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 86293654
2-[(1S,3R,5S)-8-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 86294614
1-chloro-3-fluorobenzene;3-[4,4-difluoro-1-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 144847290
1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155744911
ethane;fluorobenzene;3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
CID 144930182
(1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid
CID 144745402

Frequently Asked Questions

What is the IUPAC name of 6-[(6,6-difluoro-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 6-[(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 151620132) is 6-[(6,6-difluoro-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 6-[(6,6-difluoro-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 6-[(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is O=C([O-])C1=C(CN2C3COCC2C(F)(F)C3)NC(c2nccs2)=NC1.
What is the InChIKey of 6-[(6,6-difluoro-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 QOIIRSMPUKFDFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16F2N4O3S/c16-15(17)3-8-6-24-7-11(15)21(8)5-10-9(14(22)23)4-19-12(20-10)13-18-1-2-25-13/h1-2,8,11H,3-7H2,(H,19,20)(H,22,23)/p-1.
What are the key properties of 6-[(6,6-difluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
6-[(6,6-difluoro-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 369.37 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6,6-difluoro-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 151620132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).