4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one

C20H19ClN4O3 — CID 124950843

About 4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one

4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one (PubChem CID 124950843) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
• PubChem CID: 124950843
• Molecular Formula: C20H19ClN4O3
• Molecular Weight: 398.85 g/mol
• Exact Mass: 398.11
• IUPAC Name: 4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
• SMILES: Cc1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)nc(=O)[nH]1
• InChI: InChI=1S/C20H19ClN4O3/c1-12-8-16(24-20(27)23-12)19(26)25-7-3-6-17(25)18-22-11-15(28-18)10-13-4-2-5-14(21)9-13/h2,4-5,8-9,11,17H,3,6-7,10H2,1H3,(H,23,24,27)/t17-/m0/s1
• InChIKey: DEGVHETYNGGELW-KRWDZBQOSA-N
• XLogP: 3.29
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.85
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?

The IUPAC name of 4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one (CID 124950843) is 4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one.

What is the SMILES notation for 4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?

The canonical SMILES for 4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one is Cc1cc(C(=O)N2CCC[C@H]2c2ncc(Cc3cccc(Cl)c3)o2)nc(=O)[nH]1.

What is the InChIKey of 4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?

The InChIKey is DEGVHETYNGGELW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-12-8-16(24-20(27)23-12)19(26)25-7-3-6-17(25)18-22-11-15(28-18)10-13-4-2-5-14(21)9-13/h2,4-5,8-9,11,17H,3,6-7,10H2,1H3,(H,23,24,27)/t17-/m0/s1.

What are the key properties of 4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?

4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one has a molecular weight of 398.85 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one is sourced from PubChem (CID 124950843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).