ethyl 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C25H36N4O6 — CID 42823399

IUPACethyl 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)COC)C(C)C2)N(CC)C(=O)NC1c1cccc(OC)c1
InChIInChI=1S/C25H36N4O6/c1-6-28-20(15-27-11-12-29(17(3)14-27)21(30)16-33-4)22(24(31)35-7-2)23(26-25(28)32)18-9-8-10-19(13-18)34-5/h8-10,13,17,23H,6-7,11-12,14-16H2,1-5H3,(H,26,32)
InChIKeyKAHPYQUIYTYRDI-UHFFFAOYSA-N
MW488.59 g/mol
LogP1.78
Rot. Bonds9

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

ethyl 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823399) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is ethyl 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42823399
Molecular FormulaC25H36N4O6
Molecular Weight488.59 g/mol
Exact Mass488.26
IUPAC Nameethyl 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)COC)C(C)C2)N(CC)C(=O)NC1c1cccc(OC)c1
InChIInChI=1S/C25H36N4O6/c1-6-28-20(15-27-11-12-29(17(3)14-27)21(30)16-33-4)22(24(31)35-7-2)23(26-25(28)32)18-9-8-10-19(13-18)34-5/h8-10,13,17,23H,6-7,11-12,14-16H2,1-5H3,(H,26,32)
InChIKeyKAHPYQUIYTYRDI-UHFFFAOYSA-N
XLogP1.78
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (6S)-3-ethyl-6-(3-methoxyphenyl)-4-[[(3R)-3-methyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93144237
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-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98625844
ethyl 4-[[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823490
ethyl (6R)-6-(3-fluorophenyl)-4-[[(3R)-4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140276
ethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821937
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 (6R)-3-ethyl-6-(4-methoxyphenyl)-4-[[(3R)-3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142143
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)-3-ethyl-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139613
ethyl (6S)-3-ethyl-4-[[(3R)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140534
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42823399) is ethyl 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)COC)C(C)C2)N(CC)C(=O)NC1c1cccc(OC)c1.
What is the InChIKey of ethyl 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KAHPYQUIYTYRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O6/c1-6-28-20(15-27-11-12-29(17(3)14-27)21(30)16-33-4)22(24(31)35-7-2)23(26-25(28)32)18-9-8-10-19(13-18)34-5/h8-10,13,17,23H,6-7,11-12,14-16H2,1-5H3,(H,26,32).
What are the key properties of ethyl 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).