4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid

C25H20FN3O4S — CID 163212559

IUPAC4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid
SMILESCOC(=O)C1=C(C23C4C5C2C2C3C4C52C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1C
InChIInChI=1S/C25H20FN3O4S/c1-8-7-9(26)3-4-10(8)18-11(22(30)33-2)19(29-20(28-18)21-27-5-6-34-21)24-12-15-13(24)17-14(24)16(12)25(15,17)23(31)32/h3-7,12-18H,1-2H3,(H,28,29)(H,31,32)/t12?,13?,14?,15?,16?,17?,18-,24?,25?/m0/s1
InChIKeyQITIUMCAHCZPIG-ZTLKOYMJSA-N
MW477.52 g/mol
LogP2.93
Rot. Bonds5

About 4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid

4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid (PubChem CID 163212559) has the molecular formula C25H20FN3O4S and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid
PubChem CID163212559
Molecular FormulaC25H20FN3O4S
Molecular Weight477.52 g/mol
Exact Mass477.12
IUPAC Name4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid
SMILESCOC(=O)C1=C(C23C4C5C2C2C3C4C52C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1C
InChIInChI=1S/C25H20FN3O4S/c1-8-7-9(26)3-4-10(8)18-11(22(30)33-2)19(29-20(28-18)21-27-5-6-34-21)24-12-15-13(24)17-14(24)16(12)25(15,17)23(31)32/h3-7,12-18H,1-2H3,(H,28,29)(H,31,32)/t12?,13?,14?,15?,16?,17?,18-,24?,25?/m0/s1
InChIKeyQITIUMCAHCZPIG-ZTLKOYMJSA-N
XLogP2.93
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid
CID 164928895
methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138731992
methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118409684
4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid
CID 137394354
(E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid
CID 139302952
methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride
CID 137371655
methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 147794403
(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 73331132
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59495567
methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(methylsulfonimidoyl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137371668
ethyl 4-(2-bromo-4-fluorophenyl)-6-(4-methoxy-4-oxobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144966021
ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123779684

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid?
The IUPAC name of 4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid (CID 163212559) is 4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid.
What is the SMILES notation for 4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid?
The canonical SMILES for 4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid is COC(=O)C1=C(C23C4C5C2C2C3C4C52C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1C.
What is the InChIKey of 4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid?
The InChIKey is QITIUMCAHCZPIG-ZTLKOYMJSA-N. The full InChI is InChI=1S/C25H20FN3O4S/c1-8-7-9(26)3-4-10(8)18-11(22(30)33-2)19(29-20(28-18)21-27-5-6-34-21)24-12-15-13(24)17-14(24)16(12)25(15,17)23(31)32/h3-7,12-18H,1-2H3,(H,28,29)(H,31,32)/t12?,13?,14?,15?,16?,17?,18-,24?,25?/m0/s1.
What are the key properties of 4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid?
4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid has a molecular weight of 477.52 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid is sourced from PubChem (CID 163212559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).