methyl (4S)-4-[4-[(2S)-2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H27BrN4O7 — CID 137079812

About methyl (4S)-4-[4-[(2S)-2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-[4-[(2S)-2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 137079812) has the molecular formula C24H27BrN4O7 and a molecular weight of 563.41 g/mol. Its IUPAC name is methyl (4S)-4-[4-[(2S)-2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-[4-[(2S)-2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 137079812
• Molecular Formula: C24H27BrN4O7
• Molecular Weight: 563.41 g/mol
• Exact Mass: 562.11
• IUPAC Name: methyl (4S)-4-[4-[(2S)-2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)ccc1O
• InChI: InChI=1S/C24H27BrN4O7/c1-4-35-19-10-14(22-21(23(32)34-3)13(2)27-24(33)28-22)5-8-18(19)36-12-20(31)29-26-11-15-9-16(25)6-7-17(15)30/h5-11,20,22,29-31H,4,12H2,1-3H3,(H2,27,28,33)/b26-11+/t20-,22-/m0/s1
• InChIKey: YMLOFNKBQLBAGM-SJLPXIOISA-N
• XLogP: 2.68
• TPSA: 150.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.41
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[4-[(2S)-2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4S)-4-[4-[(2S)-2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 137079812) is methyl (4S)-4-[4-[(2S)-2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4S)-4-[4-[(2S)-2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4S)-4-[4-[(2S)-2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)ccc1O.

What is the InChIKey of methyl (4S)-4-[4-[(2S)-2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is YMLOFNKBQLBAGM-SJLPXIOISA-N. The full InChI is InChI=1S/C24H27BrN4O7/c1-4-35-19-10-14(22-21(23(32)34-3)13(2)27-24(33)28-22)5-8-18(19)36-12-20(31)29-26-11-15-9-16(25)6-7-17(15)30/h5-11,20,22,29-31H,4,12H2,1-3H3,(H2,27,28,33)/b26-11+/t20-,22-/m0/s1.

What are the key properties of methyl (4S)-4-[4-[(2S)-2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4S)-4-[4-[(2S)-2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 563.41 g/mol, XLogP of 2.68, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[4-[(2S)-2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-hydroxyethoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 137079812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).