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

C26H26ClFN4O5S — CID 144745398

IUPACmethyl 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
SMILESCOC(=O)C1=C(CN2C3COCC34CC(C(=O)OC)CC24)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C26H26ClFN4O5S/c1-35-24(33)13-7-18-26(9-13)12-37-11-19(26)32(18)10-17-20(25(34)36-2)21(15-4-3-14(28)8-16(15)27)31-22(30-17)23-29-5-6-38-23/h3-6,8,13,18-19,21H,7,9-12H2,1-2H3,(H,30,31)/t13?,18?,19?,21-,26?/m0/s1
InChIKeyDOSUFXRDYKRIFX-YPHUSVQRSA-N
MW561.04 g/mol
LogP3.11
Rot. Bonds6

About 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

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 (PubChem CID 144745398) has the molecular formula C26H26ClFN4O5S and a molecular weight of 561.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID144745398
Molecular FormulaC26H26ClFN4O5S
Molecular Weight561.04 g/mol
Exact Mass560.13
IUPAC Namemethyl 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
SMILESCOC(=O)C1=C(CN2C3COCC34CC(C(=O)OC)CC24)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C26H26ClFN4O5S/c1-35-24(33)13-7-18-26(9-13)12-37-11-19(26)32(18)10-17-20(25(34)36-2)21(15-4-3-14(28)8-16(15)27)31-22(30-17)23-29-5-6-38-23/h3-6,8,13,18-19,21H,7,9-12H2,1-2H3,(H,30,31)/t13?,18?,19?,21-,26?/m0/s1
InChIKeyDOSUFXRDYKRIFX-YPHUSVQRSA-N
XLogP3.11
TPSA102.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.04
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
chloromethane;6-[[4-(3,4-difluorophenyl)-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-carboxylic acid;ethane
CID 144745389
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
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 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
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
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 (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
(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-[[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
2-[6-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-(methylsulfanylmethyl)-6-azabicyclo[3.1.0]hexan-3-yl]acetic acid
CID 123354931
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CN2C3COCC34CC(C(=O)OC)CC24)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 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?
The InChIKey is DOSUFXRDYKRIFX-YPHUSVQRSA-N. The full InChI is InChI=1S/C26H26ClFN4O5S/c1-35-24(33)13-7-18-26(9-13)12-37-11-19(26)32(18)10-17-20(25(34)36-2)21(15-4-3-14(28)8-16(15)27)31-22(30-17)23-29-5-6-38-23/h3-6,8,13,18-19,21H,7,9-12H2,1-2H3,(H,30,31)/t13?,18?,19?,21-,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 561.04 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144745398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).