ethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C30H38ClFN6O5S — CID 137382809

IUPACethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)N(CC)C(C)(C)C)C[C@H]2C(=O)OC)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
InChIInChI=1S/C30H38ClFN6O5S/c1-7-38(30(3,4)5)29(41)37-14-13-36(21(17-37)27(39)42-6)16-20-22(28(40)43-8-2)24(18-10-9-11-19(32)23(18)31)35-25(34-20)26-33-12-15-44-26/h9-12,15,21,24H,7-8,13-14,16-17H2,1-6H3,(H,34,35)/t21-,24-/m0/s1
InChIKeyMZQUHCUMQYUFMJ-URXFXBBRSA-N
MW649.19 g/mol
LogP4.24
Rot. Bonds8

About ethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 137382809) has the molecular formula C30H38ClFN6O5S and a molecular weight of 649.19 g/mol. Its IUPAC name is ethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID137382809
Molecular FormulaC30H38ClFN6O5S
Molecular Weight649.19 g/mol
Exact Mass648.23
IUPAC Nameethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)N(CC)C(C)(C)C)C[C@H]2C(=O)OC)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
InChIInChI=1S/C30H38ClFN6O5S/c1-7-38(30(3,4)5)29(41)37-14-13-36(21(17-37)27(39)42-6)16-20-22(28(40)43-8-2)24(18-10-9-11-19(32)23(18)31)35-25(34-20)26-33-12-15-44-26/h9-12,15,21,24H,7-8,13-14,16-17H2,1-6H3,(H,34,35)/t21-,24-/m0/s1
InChIKeyMZQUHCUMQYUFMJ-URXFXBBRSA-N
XLogP4.24
TPSA116.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.19
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[[4-[tert-butyl(methyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123535215
1-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid;ethane
CID 144585298
ethyl 4-(2-chloro-3-fluorophenyl)-6-[(3-oxo-2-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123153689
ethyl (4R)-6-[[(8aR)-3-oxo-2-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118358829
(8R,8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 118354483
(8R,8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-(2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 118354490
(2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid
CID 137382803
3-[(3aS,6aR)-1-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid
CID 163284146
3-[4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-methylpropanoic acid
CID 175215742
2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid
CID 144745435
(8S,8aR)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-(2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid;(8R,8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-(2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid;carbanide;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-(2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (8R,8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-(2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl 2-(2-methylpropyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate
CID 161169000
2-[7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid
CID 144914001

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 137382809) is ethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)N(CC)C(C)(C)C)C[C@H]2C(=O)OC)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.
What is the InChIKey of ethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is MZQUHCUMQYUFMJ-URXFXBBRSA-N. The full InChI is InChI=1S/C30H38ClFN6O5S/c1-7-38(30(3,4)5)29(41)37-14-13-36(21(17-37)27(39)42-6)16-20-22(28(40)43-8-2)24(18-10-9-11-19(32)23(18)31)35-25(34-20)26-33-12-15-44-26/h9-12,15,21,24H,7-8,13-14,16-17H2,1-6H3,(H,34,35)/t21-,24-/m0/s1.
What are the key properties of ethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 649.19 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 137382809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).