propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(phenylcarbamoylamino)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C33H36ClN5O5 — CID 11342554

About propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(phenylcarbamoylamino)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(phenylcarbamoylamino)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 11342554) has the molecular formula C33H36ClN5O5 and a molecular weight of 618.13 g/mol. Its IUPAC name is propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(phenylcarbamoylamino)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(phenylcarbamoylamino)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 11342554
• Molecular Formula: C33H36ClN5O5
• Molecular Weight: 618.13 g/mol
• Exact Mass: 617.24
• IUPAC Name: propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(phenylcarbamoylamino)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)C(=O)N1
• InChI: InChI=1S/C33H36ClN5O5/c1-21(2)44-31(41)28-22(3)35-33(43)39(29(28)24-10-8-11-25(34)20-24)19-9-18-38(4)30(40)23-14-16-27(17-15-23)37-32(42)36-26-12-6-5-7-13-26/h5-8,10-17,20-21,29H,9,18-19H2,1-4H3,(H,35,43)(H2,36,37,42)
• InChIKey: WJDHKAOIKLCLFX-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.13
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(phenylcarbamoylamino)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 11342554) is propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(phenylcarbamoylamino)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(phenylcarbamoylamino)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)C(=O)N1.

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

The InChIKey is WJDHKAOIKLCLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O5/c1-21(2)44-31(41)28-22(3)35-33(43)39(29(28)24-10-8-11-25(34)20-24)19-9-18-38(4)30(40)23-14-16-27(17-15-23)37-32(42)36-26-12-6-5-7-13-26/h5-8,10-17,20-21,29H,9,18-19H2,1-4H3,(H,35,43)(H2,36,37,42).

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

propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(phenylcarbamoylamino)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 618.13 g/mol, XLogP of 6.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(phenylcarbamoylamino)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 11342554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).