ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H29N3O5 — CID 95785776

About ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95785776) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 95785776
• Molecular Formula: C21H29N3O5
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.21
• IUPAC Name: ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN(CC(=O)OC(C)(C)C)c2ccccc2)NC(=O)N[C@H]1C
• InChI: InChI=1S/C21H29N3O5/c1-6-28-19(26)18-14(2)22-20(27)23-16(18)12-24(15-10-8-7-9-11-15)13-17(25)29-21(3,4)5/h7-11,14H,6,12-13H2,1-5H3,(H2,22,23,27)/t14-/m0/s1
• InChIKey: MRCWHPIIKSFRLB-AWEZNQCLSA-N
• XLogP: 2.35
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95785776) is ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(CC(=O)OC(C)(C)C)c2ccccc2)NC(=O)N[C@H]1C.

What is the InChIKey of ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is MRCWHPIIKSFRLB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-6-28-19(26)18-14(2)22-20(27)23-16(18)12-24(15-10-8-7-9-11-15)13-17(25)29-21(3,4)5/h7-11,14H,6,12-13H2,1-5H3,(H2,22,23,27)/t14-/m0/s1.

What are the key properties of ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95785776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).