propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-(4-cyclohex-2-en-1-yloxyphenyl)-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate

C32H38ClN3O5 — CID 91279341

About propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-(4-cyclohex-2-en-1-yloxyphenyl)-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate

propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-(4-cyclohex-2-en-1-yloxyphenyl)-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 91279341) has the molecular formula C32H38ClN3O5 and a molecular weight of 580.13 g/mol. Its IUPAC name is propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-(4-cyclohex-2-en-1-yloxyphenyl)-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-(4-cyclohex-2-en-1-yloxyphenyl)-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• PubChem CID: 91279341
• Molecular Formula: C32H38ClN3O5
• Molecular Weight: 580.13 g/mol
• Exact Mass: 579.25
• IUPAC Name: propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-(4-cyclohex-2-en-1-yloxyphenyl)-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• SMILES: CC1=NC(=O)N(CCCNCC(=O)c2ccc(OC3C=CCCC3)cc2)C(c2cccc(Cl)c2)C1C(=O)OC(C)C
• InChI: InChI=1S/C32H38ClN3O5/c1-21(2)40-31(38)29-22(3)35-32(39)36(30(29)24-9-7-10-25(33)19-24)18-8-17-34-20-28(37)23-13-15-27(16-14-23)41-26-11-5-4-6-12-26/h5,7,9-11,13-16,19,21,26,29-30,34H,4,6,8,12,17-18,20H2,1-3H3
• InChIKey: JIHSKTCEPQVMGY-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.13
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-(4-cyclohex-2-en-1-yloxyphenyl)-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-(4-cyclohex-2-en-1-yloxyphenyl)-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate (CID 91279341) is propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-(4-cyclohex-2-en-1-yloxyphenyl)-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-(4-cyclohex-2-en-1-yloxyphenyl)-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-(4-cyclohex-2-en-1-yloxyphenyl)-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate is CC1=NC(=O)N(CCCNCC(=O)c2ccc(OC3C=CCCC3)cc2)C(c2cccc(Cl)c2)C1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-(4-cyclohex-2-en-1-yloxyphenyl)-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The InChIKey is JIHSKTCEPQVMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O5/c1-21(2)40-31(38)29-22(3)35-32(39)36(30(29)24-9-7-10-25(33)19-24)18-8-17-34-20-28(37)23-13-15-27(16-14-23)41-26-11-5-4-6-12-26/h5,7,9-11,13-16,19,21,26,29-30,34H,4,6,8,12,17-18,20H2,1-3H3.

What are the key properties of propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-(4-cyclohex-2-en-1-yloxyphenyl)-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-(4-cyclohex-2-en-1-yloxyphenyl)-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 580.13 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(3-chlorophenyl)-3-[3-[[2-(4-cyclohex-2-en-1-yloxyphenyl)-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 91279341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).