methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate

C16H18Cl2N2O3 — CID 9449160

About methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 9449160) has the molecular formula C16H18Cl2N2O3 and a molecular weight of 357.24 g/mol. Its IUPAC name is methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 9449160
• Molecular Formula: C16H18Cl2N2O3
• Molecular Weight: 357.24 g/mol
• Exact Mass: 356.07
• IUPAC Name: methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N(C(C)C)C(=O)N[C@@H]1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H18Cl2N2O3/c1-8(2)20-9(3)12(15(21)23-4)14(19-16(20)22)13-10(17)6-5-7-11(13)18/h5-8,14H,1-4H3,(H,19,22)/t14-/m0/s1
• InChIKey: MALFZYFWGWTOKS-AWEZNQCLSA-N
• XLogP: 3.92
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.24
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate (CID 9449160) is methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C(C)C)C(=O)N[C@@H]1c1c(Cl)cccc1Cl.

What is the InChIKey of methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is MALFZYFWGWTOKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18Cl2N2O3/c1-8(2)20-9(3)12(15(21)23-4)14(19-16(20)22)13-10(17)6-5-7-11(13)18/h5-8,14H,1-4H3,(H,19,22)/t14-/m0/s1.

What are the key properties of methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?

methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 357.24 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 9449160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).