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

C32H34ClN3O5 — CID 90882371

IUPACpropan-2-yl 4-(2-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate
SMILESCC1=NC(=O)N(CCCN(C)C(=O)c2ccc(Oc3ccccc3)cc2)C(c2ccccc2Cl)C1C(=O)OC(C)C
InChIInChI=1S/C32H34ClN3O5/c1-21(2)40-31(38)28-22(3)34-32(39)36(29(28)26-13-8-9-14-27(26)33)20-10-19-35(4)30(37)23-15-17-25(18-16-23)41-24-11-6-5-7-12-24/h5-9,11-18,21,28-29H,10,19-20H2,1-4H3
InChIKeyWWWMXOKVGAMDOU-UHFFFAOYSA-N
MW576.09 g/mol
LogP6.80
Rot. Bonds10

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

propan-2-yl 4-(2-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 90882371) has the molecular formula C32H34ClN3O5 and a molecular weight of 576.09 g/mol. Its IUPAC name is propan-2-yl 4-(2-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate
PubChem CID90882371
Molecular FormulaC32H34ClN3O5
Molecular Weight576.09 g/mol
Exact Mass575.22
IUPAC Namepropan-2-yl 4-(2-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate
SMILESCC1=NC(=O)N(CCCN(C)C(=O)c2ccc(Oc3ccccc3)cc2)C(c2ccccc2Cl)C1C(=O)OC(C)C
InChIInChI=1S/C32H34ClN3O5/c1-21(2)40-31(38)28-22(3)34-32(39)36(29(28)26-13-8-9-14-27(26)33)20-10-19-35(4)30(37)23-15-17-25(18-16-23)41-24-11-6-5-7-12-24/h5-9,11-18,21,28-29H,10,19-20H2,1-4H3
InChIKeyWWWMXOKVGAMDOU-UHFFFAOYSA-N
XLogP6.80
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.09
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)benzoyl]-methylamino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91048742
propan-2-yl 6-methyl-3-[3-[methyl-[6-(4-methylphenoxy)pyridine-3-carbonyl]amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91261668
propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91146619
4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(4-methylphenoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077752
propan-2-yl 3-[3-[benzenesulfonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 90894795
propan-2-yl 3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91485831
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
propan-2-yl 3-[3-[3-cyclopentylpropanoyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91050821
4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077757
3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91133565
N-methyl-4-phenoxy-N-(2-pyridin-2-ylethyl)benzamide
CID 78796251
propan-2-yl 3-[3-[(4-chlorobenzoyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11318519

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(2-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate (CID 90882371) is propan-2-yl 4-(2-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(2-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate is CC1=NC(=O)N(CCCN(C)C(=O)c2ccc(Oc3ccccc3)cc2)C(c2ccccc2Cl)C1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-(2-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
The InChIKey is WWWMXOKVGAMDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O5/c1-21(2)40-31(38)28-22(3)34-32(39)36(29(28)26-13-8-9-14-27(26)33)20-10-19-35(4)30(37)23-15-17-25(18-16-23)41-24-11-6-5-7-12-24/h5-9,11-18,21,28-29H,10,19-20H2,1-4H3.
What are the key properties of propan-2-yl 4-(2-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
propan-2-yl 4-(2-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 576.09 g/mol, XLogP of 6.80, 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-(2-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 90882371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).