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

C25H27ClFN5O4S — CID 86293654

IUPACmethyl 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
SMILESCOC(=O)C1=C(CN2C3COCC2CC(NC(C)=O)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C25H27ClFN5O4S/c1-13(33)29-15-8-16-11-36-12-17(9-15)32(16)10-20-21(25(34)35-2)22(18-4-3-14(27)7-19(18)26)31-23(30-20)24-28-5-6-37-24/h3-7,15-17,22H,8-12H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyIJEJYNNVTMWRFE-UHFFFAOYSA-N
MW548.04 g/mol
LogP2.82
Rot. Bonds6

About 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

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 (PubChem CID 86293654) has the molecular formula C25H27ClFN5O4S and a molecular weight of 548.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID86293654
Molecular FormulaC25H27ClFN5O4S
Molecular Weight548.04 g/mol
Exact Mass547.15
IUPAC Namemethyl 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
SMILESCOC(=O)C1=C(CN2C3COCC2CC(NC(C)=O)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C25H27ClFN5O4S/c1-13(33)29-15-8-16-11-36-12-17(9-15)32(16)10-20-21(25(34)35-2)22(18-4-3-14(27)7-19(18)26)31-23(30-20)24-28-5-6-37-24/h3-7,15-17,22H,8-12H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyIJEJYNNVTMWRFE-UHFFFAOYSA-N
XLogP2.82
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.04
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 86293652
2-[(7R)-9-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid;2-[(7S)-9-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid
CID 162051096
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
methyl 6-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylate
CID 144745398
4-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73295971
methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3S)-3-(dihydroxymethyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 156568576
2-[(1R,5R,6R)-8-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl]acetic acid
CID 86294402
methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 159725857
(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid;methanesulfonic acid
CID 135325988
methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(6-methyl-12-oxa-4,5,9-triazatetracyclo[6.5.0.01,10.03,7]trideca-3,6-dien-9-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 135243784
3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid
CID 118409627
methyl 2-(2-chloro-4-fluorophenyl)-4-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocine-3-carboxylate
CID 123598282

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CN2C3COCC2CC(NC(C)=O)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of 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?
The InChIKey is IJEJYNNVTMWRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O4S/c1-13(33)29-15-8-16-11-36-12-17(9-15)32(16)10-20-21(25(34)35-2)22(18-4-3-14(27)7-19(18)26)31-23(30-20)24-28-5-6-37-24/h3-7,15-17,22H,8-12H2,1-2H3,(H,29,33)(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 548.04 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86293654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).