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

C32H34ClN3O5 — CID 11365192

IUPACpropan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C32H34ClN3O5/c1-21(2)40-31(38)28-22(3)34-32(39)36(29(28)24-10-8-11-25(33)20-24)19-9-18-35(4)30(37)23-14-16-27(17-15-23)41-26-12-6-5-7-13-26/h5-8,10-17,20-21,29H,9,18-19H2,1-4H3,(H,34,39)
InChIKeyJZBVIDIUYCIRLX-UHFFFAOYSA-N
MW576.09 g/mol
LogP6.59
Rot. Bonds10

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

propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 11365192) has the molecular formula C32H34ClN3O5 and a molecular weight of 576.09 g/mol. Its IUPAC name is propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID11365192
Molecular FormulaC32H34ClN3O5
Molecular Weight576.09 g/mol
Exact Mass575.22
IUPAC Namepropan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C32H34ClN3O5/c1-21(2)40-31(38)28-22(3)34-32(39)36(29(28)24-10-8-11-25(33)20-24)19-9-18-35(4)30(37)23-14-16-27(17-15-23)41-26-12-6-5-7-13-26/h5-8,10-17,20-21,29H,9,18-19H2,1-4H3,(H,34,39)
InChIKeyJZBVIDIUYCIRLX-UHFFFAOYSA-N
XLogP6.59
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.09
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-4-phenoxybenzamide
CID 11567714
4-Methoxybenzyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855423
Benzoic acid 4-((S)-2-tert-butylcarbamoyl-2-{(S)-2-[(3-chloro-benzyl)-methyl-amino]-4-methyl-pentanoylamino}-ethyl)-phenyl ester
CID 44308776
4-[4-[2-[4-(4-chlorobenzoyl)phenoxy]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
CID 44426359
N-(3-chlorophenethyl)-4-(benzyloxy)-N-(pyrrolidin-3-yl)benzamide
CID 44433035
N-[(2S,3R)-1-[[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-phenylmethoxybenzamide
CID 52947890
N-(3-chlorophenethyl)-4-isopropoxy-N-(pyrrolidin-3-yl)benzamide
CID 44433027
methyl (1R,5S)-8-[(4-chlorophenyl)methylcarbamoyl]-3-(4-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 46904767
ethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-4-(4-methoxyphenyl)-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate
CID 44225476
ethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate
CID 122190865
Ethyl 1-benzyl-4-(4-(benzyloxy)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 5160022
4-{[1-(3-Chlorobenzoyl)piperidin-3-YL]methoxy}-N-(propan-2-YL)benzamide
CID 53150257

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)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-phenoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 11365192) is propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)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-phenoxybenzoyl)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-phenoxybenzoyl)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(Oc3ccccc3)cc2)C(=O)N1.
What is the InChIKey of propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is JZBVIDIUYCIRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O5/c1-21(2)40-31(38)28-22(3)34-32(39)36(29(28)24-10-8-11-25(33)20-24)19-9-18-35(4)30(37)23-14-16-27(17-15-23)41-26-12-6-5-7-13-26/h5-8,10-17,20-21,29H,9,18-19H2,1-4H3,(H,34,39).
What are the key properties of propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
propan-2-yl 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 576.09 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 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-phenoxybenzoyl)amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 11365192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).