propan-2-yl (6S)-6-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C28H35N3O4 — CID 93056543

About propan-2-yl (6S)-6-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl (6S)-6-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93056543) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is propan-2-yl (6S)-6-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (6S)-6-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93056543
• Molecular Formula: C28H35N3O4
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.26
• IUPAC Name: propan-2-yl (6S)-6-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCN1C(=O)N[C@@H](c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)C(C(=O)OC(C)C)=C1C
• InChI: InChI=1S/C28H35N3O4/c1-8-31-18(4)23(26(33)35-17(2)3)24(30-27(31)34)20-10-9-11-22(16-20)29-25(32)19-12-14-21(15-13-19)28(5,6)7/h9-17,24H,8H2,1-7H3,(H,29,32)(H,30,34)/t24-/m0/s1
• InChIKey: JZQZNEXNFSUVSO-DEOSSOPVSA-N
• XLogP: 5.55
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6S)-6-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl (6S)-6-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93056543) is propan-2-yl (6S)-6-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl (6S)-6-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl (6S)-6-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=O)N[C@@H](c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)C(C(=O)OC(C)C)=C1C.

What is the InChIKey of propan-2-yl (6S)-6-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is JZQZNEXNFSUVSO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-8-31-18(4)23(26(33)35-17(2)3)24(30-27(31)34)20-10-9-11-22(16-20)29-25(32)19-12-14-21(15-13-19)28(5,6)7/h9-17,24H,8H2,1-7H3,(H,29,32)(H,30,34)/t24-/m0/s1.

What are the key properties of propan-2-yl (6S)-6-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

propan-2-yl (6S)-6-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 5.55, 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)-6-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93056543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).