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

C30H44N4O4 — CID 42823080

IUPACethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)C3CCCC3)C(C)C2)N(CC)C(=O)NC1c1ccc(C(C)C)cc1
InChIInChI=1S/C30H44N4O4/c1-6-33-25(19-32-16-17-34(21(5)18-32)28(35)24-10-8-9-11-24)26(29(36)38-7-2)27(31-30(33)37)23-14-12-22(13-15-23)20(3)4/h12-15,20-21,24,27H,6-11,16-19H2,1-5H3,(H,31,37)
InChIKeyPYZPHSCVFYJPKE-UHFFFAOYSA-N
MW524.71 g/mol
LogP4.44
Rot. Bonds8

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

ethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823080) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is ethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42823080
Molecular FormulaC30H44N4O4
Molecular Weight524.71 g/mol
Exact Mass524.34
IUPAC Nameethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)C3CCCC3)C(C)C2)N(CC)C(=O)NC1c1ccc(C(C)C)cc1
InChIInChI=1S/C30H44N4O4/c1-6-33-25(19-32-16-17-34(21(5)18-32)28(35)24-10-8-9-11-24)26(29(36)38-7-2)27(31-30(33)37)23-14-12-22(13-15-23)20(3)4/h12-15,20-21,24,27H,6-11,16-19H2,1-5H3,(H,31,37)
InChIKeyPYZPHSCVFYJPKE-UHFFFAOYSA-N
XLogP4.44
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

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
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)-3-ethyl-6-(4-methoxyphenyl)-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625999
ethyl 3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823069
ethyl (6R)-6-(4-chlorophenyl)-4-[[(3S)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625695
ethyl (6R)-4-[[(3S)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129422741
ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98625844
ethyl (6R)-4-[[(3R)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139521
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 6-(4-chlorophenyl)-3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823110
ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98388379
ethyl (6R)-6-(4-chlorophenyl)-4-[[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140199

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 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) is ethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)C3CCCC3)C(C)C2)N(CC)C(=O)NC1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is PYZPHSCVFYJPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-6-33-25(19-32-16-17-34(21(5)18-32)28(35)24-10-8-9-11-24)26(29(36)38-7-2)27(31-30(33)37)23-14-12-22(13-15-23)20(3)4/h12-15,20-21,24,27H,6-11,16-19H2,1-5H3,(H,31,37).
What are the key properties of ethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 524.71 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).