ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C27H33Cl2N5O5S — CID 163500113

About ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 163500113) has the molecular formula C27H33Cl2N5O5S and a molecular weight of 610.56 g/mol. Its IUPAC name is ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 163500113
• Molecular Formula: C27H33Cl2N5O5S
• Molecular Weight: 610.56 g/mol
• Exact Mass: 609.16
• IUPAC Name: ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCOCC2COC(=O)[C@@H](N)C(C)C)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H33Cl2N5O5S/c1-4-38-26(35)21-20(12-34-8-9-37-13-17(34)14-39-27(36)22(30)15(2)3)32-24(25-31-7-10-40-25)33-23(21)18-6-5-16(28)11-19(18)29/h5-7,10-11,15,17,22-23H,4,8-9,12-14,30H2,1-3H3,(H,32,33)/t17?,22-,23?/m0/s1
• InChIKey: CUAAEOFQFPMMKH-ZVSMTPAHSA-N
• XLogP: 3.59
• TPSA: 128.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.56
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 163500113) is ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCOCC2COC(=O)[C@@H](N)C(C)C)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl.

What is the InChIKey of ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is CUAAEOFQFPMMKH-ZVSMTPAHSA-N. The full InChI is InChI=1S/C27H33Cl2N5O5S/c1-4-38-26(35)21-20(12-34-8-9-37-13-17(34)14-39-27(36)22(30)15(2)3)32-24(25-31-7-10-40-25)33-23(21)18-6-5-16(28)11-19(18)29/h5-7,10-11,15,17,22-23H,4,8-9,12-14,30H2,1-3H3,(H,32,33)/t17?,22-,23?/m0/s1.

What are the key properties of ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 610.56 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 163500113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).