methyl (4S)-4-[4-[2-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H22Cl2N4O7 — CID 137037197

About methyl (4S)-4-[4-[2-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-[4-[2-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 137037197) has the molecular formula C23H22Cl2N4O7 and a molecular weight of 537.36 g/mol. Its IUPAC name is methyl (4S)-4-[4-[2-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-[4-[2-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 137037197
• Molecular Formula: C23H22Cl2N4O7
• Molecular Weight: 537.36 g/mol
• Exact Mass: 536.09
• IUPAC Name: methyl (4S)-4-[4-[2-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C\c2cc(Cl)cc(Cl)c2O)c(OC)c1
• InChI: InChI=1S/C23H22Cl2N4O7/c1-11-19(22(32)35-3)20(28-23(33)27-11)12-4-5-16(17(7-12)34-2)36-10-18(30)29-26-9-13-6-14(24)8-15(25)21(13)31/h4-9,20,31H,10H2,1-3H3,(H,29,30)(H2,27,28,33)/b26-9-/t20-/m0/s1
• InChIKey: IBIGZBGFJLAVBO-ISUAAFSHSA-N
• XLogP: 3.04
• TPSA: 147.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.36
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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-[2-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4S)-4-[4-[2-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 137037197) is methyl (4S)-4-[4-[2-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4S)-4-[4-[2-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4S)-4-[4-[2-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C\c2cc(Cl)cc(Cl)c2O)c(OC)c1.

What is the InChIKey of methyl (4S)-4-[4-[2-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is IBIGZBGFJLAVBO-ISUAAFSHSA-N. The full InChI is InChI=1S/C23H22Cl2N4O7/c1-11-19(22(32)35-3)20(28-23(33)27-11)12-4-5-16(17(7-12)34-2)36-10-18(30)29-26-9-13-6-14(24)8-15(25)21(13)31/h4-9,20,31H,10H2,1-3H3,(H,29,30)(H2,27,28,33)/b26-9-/t20-/m0/s1.

What are the key properties of methyl (4S)-4-[4-[2-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

methyl (4S)-4-[4-[2-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 537.36 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[4-[2-[(2Z)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 137037197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).