propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate

C33H36ClN3O3 — CID 11238310

IUPACpropan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)Cc2ccccc2)C(c2ccccc2)=N1
InChIInChI=1S/C33H36ClN3O3/c1-23(2)40-33(39)30-24(3)35-32(26-15-9-6-10-16-26)37(31(30)27-17-11-18-28(34)22-27)20-12-19-36(4)29(38)21-25-13-7-5-8-14-25/h5-11,13-18,22-23,31H,12,19-21H2,1-4H3
InChIKeyZCFFVQFYFOWBMX-UHFFFAOYSA-N
MW558.12 g/mol
LogP6.46
Rot. Bonds10

About propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate

propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate (PubChem CID 11238310) has the molecular formula C33H36ClN3O3 and a molecular weight of 558.12 g/mol. Its IUPAC name is propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate
PubChem CID11238310
Molecular FormulaC33H36ClN3O3
Molecular Weight558.12 g/mol
Exact Mass557.24
IUPAC Namepropan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)Cc2ccccc2)C(c2ccccc2)=N1
InChIInChI=1S/C33H36ClN3O3/c1-23(2)40-33(39)30-24(3)35-32(26-15-9-6-10-16-26)37(31(30)27-17-11-18-28(34)22-27)20-12-19-36(4)29(38)21-25-13-7-5-8-14-25/h5-11,13-18,22-23,31H,12,19-21H2,1-4H3
InChIKeyZCFFVQFYFOWBMX-UHFFFAOYSA-N
XLogP6.46
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.12
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate (CID 11238310) is propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)Cc2ccccc2)C(c2ccccc2)=N1.
What is the InChIKey of propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate?
The InChIKey is ZCFFVQFYFOWBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O3/c1-23(2)40-33(39)30-24(3)35-32(26-15-9-6-10-16-26)37(31(30)27-17-11-18-28(34)22-27)20-12-19-36(4)29(38)21-25-13-7-5-8-14-25/h5-11,13-18,22-23,31H,12,19-21H2,1-4H3.
What are the key properties of propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate?
propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate has a molecular weight of 558.12 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 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-(2-phenylacetyl)amino]propyl]-2-phenyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11238310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).