ethyl 6-[[(3R)-3-[[(2S)-2-aminobutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C26H31BrFN5O5S — CID 118107506

About ethyl 6-[[(3R)-3-[[(2S)-2-aminobutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-[[(3R)-3-[[(2S)-2-aminobutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 118107506) has the molecular formula C26H31BrFN5O5S and a molecular weight of 624.53 g/mol. Its IUPAC name is ethyl 6-[[(3R)-3-[[(2S)-2-aminobutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[(3R)-3-[[(2S)-2-aminobutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 118107506
• Molecular Formula: C26H31BrFN5O5S
• Molecular Weight: 624.53 g/mol
• Exact Mass: 623.12
• IUPAC Name: ethyl 6-[[(3R)-3-[[(2S)-2-aminobutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCOC[C@@H]2COC(=O)[C@@H](N)CC)NC(c2nccs2)=NC1c1ccc(F)cc1Br
• InChI: InChI=1S/C26H31BrFN5O5S/c1-3-19(29)25(34)38-14-16-13-36-9-8-33(16)12-20-21(26(35)37-4-2)22(17-6-5-15(28)11-18(17)27)32-23(31-20)24-30-7-10-39-24/h5-7,10-11,16,19,22H,3-4,8-9,12-14,29H2,1-2H3,(H,31,32)/t16-,19+,22?/m1/s1
• InChIKey: CJSQUDWTGGSTOR-IDKMENSTSA-N
• XLogP: 2.93
• TPSA: 128.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.53
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[[(3R)-3-[[(2S)-2-aminobutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 118107506) is ethyl 6-[[(3R)-3-[[(2S)-2-aminobutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-[[(3R)-3-[[(2S)-2-aminobutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCOC[C@@H]2COC(=O)[C@@H](N)CC)NC(c2nccs2)=NC1c1ccc(F)cc1Br.

What is the InChIKey of ethyl 6-[[(3R)-3-[[(2S)-2-aminobutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is CJSQUDWTGGSTOR-IDKMENSTSA-N. The full InChI is InChI=1S/C26H31BrFN5O5S/c1-3-19(29)25(34)38-14-16-13-36-9-8-33(16)12-20-21(26(35)37-4-2)22(17-6-5-15(28)11-18(17)27)32-23(31-20)24-30-7-10-39-24/h5-7,10-11,16,19,22H,3-4,8-9,12-14,29H2,1-2H3,(H,31,32)/t16-,19+,22?/m1/s1.

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

ethyl 6-[[(3R)-3-[[(2S)-2-aminobutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 624.53 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[(3R)-3-[[(2S)-2-aminobutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 118107506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).