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

C29H36ClFN6O5S — CID 123535215

IUPACethyl 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
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)N(C)C(C)(C)C)CC2C(=O)OC)NC(c2nccs2)=NC1c1cccc(F)c1Cl
InChIInChI=1S/C29H36ClFN6O5S/c1-7-42-27(39)21-19(15-36-12-13-37(16-20(36)26(38)41-6)28(40)35(5)29(2,3)4)33-24(25-32-11-14-43-25)34-23(21)17-9-8-10-18(31)22(17)30/h8-11,14,20,23H,7,12-13,15-16H2,1-6H3,(H,33,34)
InChIKeyCCDIYYXTNZRTMK-UHFFFAOYSA-N
MW635.16 g/mol
LogP3.85
Rot. Bonds7

About 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

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 (PubChem CID 123535215) has the molecular formula C29H36ClFN6O5S and a molecular weight of 635.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID123535215
Molecular FormulaC29H36ClFN6O5S
Molecular Weight635.16 g/mol
Exact Mass634.21
IUPAC Nameethyl 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
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)N(C)C(C)(C)C)CC2C(=O)OC)NC(c2nccs2)=NC1c1cccc(F)c1Cl
InChIInChI=1S/C29H36ClFN6O5S/c1-7-42-27(39)21-19(15-36-12-13-37(16-20(36)26(38)41-6)28(40)35(5)29(2,3)4)33-24(25-32-11-14-43-25)34-23(21)17-9-8-10-18(31)22(17)30/h8-11,14,20,23H,7,12-13,15-16H2,1-6H3,(H,33,34)
InChIKeyCCDIYYXTNZRTMK-UHFFFAOYSA-N
XLogP3.85
TPSA116.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.16
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
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
(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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CCN(C(=O)N(C)C(C)(C)C)CC2C(=O)OC)NC(c2nccs2)=NC1c1cccc(F)c1Cl.
What is the InChIKey of 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?
The InChIKey is CCDIYYXTNZRTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN6O5S/c1-7-42-27(39)21-19(15-36-12-13-37(16-20(36)26(38)41-6)28(40)35(5)29(2,3)4)33-24(25-32-11-14-43-25)34-23(21)17-9-8-10-18(31)22(17)30/h8-11,14,20,23H,7,12-13,15-16H2,1-6H3,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 635.16 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123535215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).