ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate

C23H33N3O3 — CID 42821477

IUPACethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCCC2)N(C)C(=O)NC1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H33N3O3/c1-5-29-22(27)20-19(15-26-13-7-6-8-14-26)25(4)23(28)24-21(20)18-11-9-17(10-12-18)16(2)3/h9-12,16,21H,5-8,13-15H2,1-4H3,(H,24,28)
InChIKeyCRPXECZGEBKZJX-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.81
Rot. Bonds6

About ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821477) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821477
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Nameethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCCC2)N(C)C(=O)NC1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H33N3O3/c1-5-29-22(27)20-19(15-26-13-7-6-8-14-26)25(4)23(28)24-21(20)18-11-9-17(10-12-18)16(2)3/h9-12,16,21H,5-8,13-15H2,1-4H3,(H,24,28)
InChIKeyCRPXECZGEBKZJX-UHFFFAOYSA-N
XLogP3.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 98625317
ethyl (6R)-3-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 93138937
ethyl (6S)-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 93142073
ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 3767310
ethyl 6-(4-fluorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821575
ethyl (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 93138928
ethyl (6R)-4-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93141022
ethyl 3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823083
ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139174
ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822062
ethyl 3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823069
ethyl 6-(4-methoxyphenyl)-3-methyl-4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822426

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 42821477) is ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCCC2)N(C)C(=O)NC1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is CRPXECZGEBKZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-5-29-22(27)20-19(15-26-13-7-6-8-14-26)25(4)23(28)24-21(20)18-11-9-17(10-12-18)16(2)3/h9-12,16,21H,5-8,13-15H2,1-4H3,(H,24,28).
What are the key properties of ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).