2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid

C25H25BrN4O5S — CID 123664071

About 2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid

2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid (PubChem CID 123664071) has the molecular formula C25H25BrN4O5S and a molecular weight of 573.47 g/mol. Its IUPAC name is 2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid
• PubChem CID: 123664071
• Molecular Formula: C25H25BrN4O5S
• Molecular Weight: 573.47 g/mol
• Exact Mass: 572.07
• IUPAC Name: 2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid
• SMILES: COC(=O)C1=C(CN2C3COCC34C(CC(=O)O)CC24)NC(c2nccs2)=NC1c1ccccc1Br
• InChI: InChI=1S/C25H25BrN4O5S/c1-34-24(33)20-16(10-30-17-8-13(9-19(31)32)25(17)12-35-11-18(25)30)28-22(23-27-6-7-36-23)29-21(20)14-4-2-3-5-15(14)26/h2-7,13,17-18,21H,8-12H2,1H3,(H,28,29)(H,31,32)
• InChIKey: DQRTYFBAPYRCFC-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid?

The IUPAC name of 2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid (CID 123664071) is 2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid?

The canonical SMILES for 2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid is COC(=O)C1=C(CN2C3COCC34C(CC(=O)O)CC24)NC(c2nccs2)=NC1c1ccccc1Br.

What is the InChIKey of 2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid?

The InChIKey is DQRTYFBAPYRCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O5S/c1-34-24(33)20-16(10-30-17-8-13(9-19(31)32)25(17)12-35-11-18(25)30)28-22(23-27-6-7-36-23)29-21(20)14-4-2-3-5-15(14)26/h2-7,13,17-18,21H,8-12H2,1H3,(H,28,29)(H,31,32).

What are the key properties of 2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid?

2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid has a molecular weight of 573.47 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid is sourced from PubChem (CID 123664071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).