propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate

C33H34ClF2N3O4 — CID 90942522

About propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate

propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate (PubChem CID 90942522) has the molecular formula C33H34ClF2N3O4 and a molecular weight of 610.10 g/mol. Its IUPAC name is propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• PubChem CID: 90942522
• Molecular Formula: C33H34ClF2N3O4
• Molecular Weight: 610.10 g/mol
• Exact Mass: 609.22
• IUPAC Name: propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• SMILES: CC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N1CCCNCC(=O)c1ccc(Oc2ccc(F)cc2F)cc1
• InChI: InChI=1S/C33H34ClF2N3O4/c1-20(2)42-33(41)31-21(3)38-22(4)39(32(31)24-7-5-8-25(34)17-24)16-6-15-37-19-29(40)23-9-12-27(13-10-23)43-30-14-11-26(35)18-28(30)36/h5,7-14,17-18,20,32,37H,6,15-16,19H2,1-4H3
• InChIKey: LXVRFAZVHVVXET-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.10
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate (CID 90942522) is propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate is CC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N1CCCNCC(=O)c1ccc(Oc2ccc(F)cc2F)cc1.

What is the InChIKey of propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The InChIKey is LXVRFAZVHVVXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF2N3O4/c1-20(2)42-33(41)31-21(3)38-22(4)39(32(31)24-7-5-8-25(34)17-24)16-6-15-37-19-29(40)23-9-12-27(13-10-23)43-30-14-11-26(35)18-28(30)36/h5,7-14,17-18,20,32,37H,6,15-16,19H2,1-4H3.

What are the key properties of propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate has a molecular weight of 610.10 g/mol, XLogP of 7.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90942522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).