propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

C25H27N3O4 — CID 93097977

About propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93097977) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93097977
• Molecular Formula: C25H27N3O4
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.20
• IUPAC Name: propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@H](c2cccc(NC(=O)/C=C/c3ccccc3)c2)NC(=O)N1C
• InChI: InChI=1S/C25H27N3O4/c1-16(2)32-24(30)22-17(3)28(4)25(31)27-23(22)19-11-8-12-20(15-19)26-21(29)14-13-18-9-6-5-7-10-18/h5-16,23H,1-4H3,(H,26,29)(H,27,31)/b14-13+/t23-/m0/s1
• InChIKey: VOWKOZLIDYAOAK-ZVQQDINOSA-N
• XLogP: 4.26
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 93097977) is propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2cccc(NC(=O)/C=C/c3ccccc3)c2)NC(=O)N1C.

What is the InChIKey of propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is VOWKOZLIDYAOAK-ZVQQDINOSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16(2)32-24(30)22-17(3)28(4)25(31)27-23(22)19-11-8-12-20(15-19)26-21(29)14-13-18-9-6-5-7-10-18/h5-16,23H,1-4H3,(H,26,29)(H,27,31)/b14-13+/t23-/m0/s1.

What are the key properties of propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (6S)-3,4-dimethyl-2-oxo-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93097977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).