2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C24H25ClN4O6S — CID 3538342

About 2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3538342) has the molecular formula C24H25ClN4O6S and a molecular weight of 533.01 g/mol. Its IUPAC name is 2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 3538342
• Molecular Formula: C24H25ClN4O6S
• Molecular Weight: 533.01 g/mol
• Exact Mass: 532.12
• IUPAC Name: 2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCN1C(=S)NC(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)C(C(=O)OCCOC)=C1C
• InChI: InChI=1S/C24H25ClN4O6S/c1-4-28-14(2)20(23(31)35-12-11-34-3)21(27-24(28)36)15-5-7-16(8-6-15)26-22(30)18-10-9-17(29(32)33)13-19(18)25/h5-10,13,21H,4,11-12H2,1-3H3,(H,26,30)(H,27,36)
• InChIKey: VAFKVNGMRCYADI-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 123.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.01
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 3538342) is 2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)NC(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)C(C(=O)OCCOC)=C1C.

What is the InChIKey of 2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is VAFKVNGMRCYADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O6S/c1-4-28-14(2)20(23(31)35-12-11-34-3)21(27-24(28)36)15-5-7-16(8-6-15)26-22(30)18-10-9-17(29(32)33)13-19(18)25/h5-10,13,21H,4,11-12H2,1-3H3,(H,26,30)(H,27,36).

What are the key properties of 2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 533.01 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 6-[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3538342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).