ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H16Cl2N2O4 — CID 7858995

About ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7858995) has the molecular formula C15H16Cl2N2O4 and a molecular weight of 359.21 g/mol. Its IUPAC name is ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7858995
• Molecular Formula: C15H16Cl2N2O4
• Molecular Weight: 359.21 g/mol
• Exact Mass: 358.05
• IUPAC Name: ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COc2ccc(Cl)cc2Cl)NC(=O)N[C@H]1C
• InChI: InChI=1S/C15H16Cl2N2O4/c1-3-22-14(20)13-8(2)18-15(21)19-11(13)7-23-12-5-4-9(16)6-10(12)17/h4-6,8H,3,7H2,1-2H3,(H2,18,19,21)/t8-/m0/s1
• InChIKey: JXZAZVYSAGXBBJ-QMMMGPOBSA-N
• XLogP: 2.89
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.21
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7858995) is ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccc(Cl)cc2Cl)NC(=O)N[C@H]1C.

What is the InChIKey of ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is JXZAZVYSAGXBBJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16Cl2N2O4/c1-3-22-14(20)13-8(2)18-15(21)19-11(13)7-23-12-5-4-9(16)6-10(12)17/h4-6,8H,3,7H2,1-2H3,(H2,18,19,21)/t8-/m0/s1.

What are the key properties of ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 359.21 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7858995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).