[(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C16H20N4O3 — CID 95567799

About [(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

[(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 95567799) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
• PubChem CID: 95567799
• Molecular Formula: C16H20N4O3
• Molecular Weight: 316.36 g/mol
• Exact Mass: 316.15
• IUPAC Name: [(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
• SMILES: CCn1c(C)cc(C(=O)O[C@H](C)C(=O)Nc2ncccn2)c1C
• InChI: InChI=1S/C16H20N4O3/c1-5-20-10(2)9-13(11(20)3)15(22)23-12(4)14(21)19-16-17-7-6-8-18-16/h6-9,12H,5H2,1-4H3,(H,17,18,19,21)/t12-/m1/s1
• InChIKey: OKXVMZWZRORDQV-GFCCVEGCSA-N
• XLogP: 2.10
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.36
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?

The IUPAC name of [(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 95567799) is [(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

What is the SMILES notation for [(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?

The canonical SMILES for [(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCn1c(C)cc(C(=O)O[C@H](C)C(=O)Nc2ncccn2)c1C.

What is the InChIKey of [(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?

The InChIKey is OKXVMZWZRORDQV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-5-20-10(2)9-13(11(20)3)15(22)23-12(4)14(21)19-16-17-7-6-8-18-16/h6-9,12H,5H2,1-4H3,(H,17,18,19,21)/t12-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?

[(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 95567799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).