ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate

C32H42N4O4 — CID 42823078

IUPACethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(C)cc3)C(C)C2)N(CC)C(=O)NC1c1ccc(C(C)C)cc1
InChIInChI=1S/C32H42N4O4/c1-7-35-27(20-34-17-18-36(23(6)19-34)30(37)26-11-9-22(5)10-12-26)28(31(38)40-8-2)29(33-32(35)39)25-15-13-24(14-16-25)21(3)4/h9-16,21,23,29H,7-8,17-20H2,1-6H3,(H,33,39)
InChIKeyHKYSZKXNZOIJHN-UHFFFAOYSA-N
MW546.71 g/mol
LogP4.87
Rot. Bonds8

About ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823078) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42823078
Molecular FormulaC32H42N4O4
Molecular Weight546.71 g/mol
Exact Mass546.32
IUPAC Nameethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(C)cc3)C(C)C2)N(CC)C(=O)NC1c1ccc(C(C)C)cc1
InChIInChI=1S/C32H42N4O4/c1-7-35-27(20-34-17-18-36(23(6)19-34)30(37)26-11-9-22(5)10-12-26)28(31(38)40-8-2)29(33-32(35)39)25-15-13-24(14-16-25)21(3)4/h9-16,21,23,29H,7-8,17-20H2,1-6H3,(H,33,39)
InChIKeyHKYSZKXNZOIJHN-UHFFFAOYSA-N
XLogP4.87
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823080
ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98292115
ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98292121
ethyl (6R)-6-(4-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625394
ethyl (6S)-4-[[(3S)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129422837
ethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823145
ethyl (6R)-4-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625326
ethyl 4-[[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823584
ethyl (6S)-6-(2,5-dimethylphenyl)-3-ethyl-4-[[(3S)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129423028
ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(3,4-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821817
ethyl (6S)-4-[[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129422506
ethyl 4-[[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42822711

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 42823078) is ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(C)cc3)C(C)C2)N(CC)C(=O)NC1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HKYSZKXNZOIJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-7-35-27(20-34-17-18-36(23(6)19-34)30(37)26-11-9-22(5)10-12-26)28(31(38)40-8-2)29(33-32(35)39)25-15-13-24(14-16-25)21(3)4/h9-16,21,23,29H,7-8,17-20H2,1-6H3,(H,33,39).
What are the key properties of ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 546.71 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).