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

C32H33ClFN3O5 — CID 91048742

IUPACpropan-2-yl 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)benzoyl]-methylamino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate
SMILESCC1=NC(=O)N(CCCN(C)C(=O)c2ccc(Oc3ccc(F)cc3)cc2)C(c2cccc(Cl)c2)C1C(=O)OC(C)C
InChIInChI=1S/C32H33ClFN3O5/c1-20(2)41-31(39)28-21(3)35-32(40)37(29(28)23-7-5-8-24(33)19-23)18-6-17-36(4)30(38)22-9-13-26(14-10-22)42-27-15-11-25(34)12-16-27/h5,7-16,19-20,28-29H,6,17-18H2,1-4H3
InChIKeyNUARUURMOSNGHU-UHFFFAOYSA-N
MW594.08 g/mol
LogP6.94
Rot. Bonds10

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

propan-2-yl 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)benzoyl]-methylamino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 91048742) has the molecular formula C32H33ClFN3O5 and a molecular weight of 594.08 g/mol. Its IUPAC name is propan-2-yl 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)benzoyl]-methylamino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)benzoyl]-methylamino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate
PubChem CID91048742
Molecular FormulaC32H33ClFN3O5
Molecular Weight594.08 g/mol
Exact Mass593.21
IUPAC Namepropan-2-yl 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)benzoyl]-methylamino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate
SMILESCC1=NC(=O)N(CCCN(C)C(=O)c2ccc(Oc3ccc(F)cc3)cc2)C(c2cccc(Cl)c2)C1C(=O)OC(C)C
InChIInChI=1S/C32H33ClFN3O5/c1-20(2)41-31(39)28-21(3)35-32(40)37(29(28)23-7-5-8-24(33)19-23)18-6-17-36(4)30(38)22-9-13-26(14-10-22)42-27-15-11-25(34)12-16-27/h5,7-16,19-20,28-29H,6,17-18H2,1-4H3
InChIKeyNUARUURMOSNGHU-UHFFFAOYSA-N
XLogP6.94
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.08
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-(2-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 90882371
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
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-[[2-(4-fluorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91238099
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
propan-2-yl 6-methyl-3-[3-[methyl(2-phenylbutanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91146619
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
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 3-[3-[[2-(3-fluorophenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 91101321
4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenylmethoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077757

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)benzoyl]-methylamino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
The IUPAC name of 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) is propan-2-yl 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)benzoyl]-methylamino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)benzoyl]-methylamino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)benzoyl]-methylamino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate is CC1=NC(=O)N(CCCN(C)C(=O)c2ccc(Oc3ccc(F)cc3)cc2)C(c2cccc(Cl)c2)C1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)benzoyl]-methylamino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
The InChIKey is NUARUURMOSNGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN3O5/c1-20(2)41-31(39)28-21(3)35-32(40)37(29(28)23-7-5-8-24(33)19-23)18-6-17-36(4)30(38)22-9-13-26(14-10-22)42-27-15-11-25(34)12-16-27/h5,7-16,19-20,28-29H,6,17-18H2,1-4H3.
What are the key properties of propan-2-yl 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)benzoyl]-methylamino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate?
propan-2-yl 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)benzoyl]-methylamino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 594.08 g/mol, XLogP of 6.94, 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)-3-[3-[[4-(4-fluorophenoxy)benzoyl]-methylamino]propyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 91048742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).