ethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C26H39N5O5 — CID 42822886

IUPACethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)CC2)N(CC)C(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C26H39N5O5/c1-7-31-20(17-29-13-15-30(16-14-29)25(34)28-26(3,4)5)21(23(32)36-8-2)22(27-24(31)33)18-9-11-19(35-6)12-10-18/h9-12,22H,7-8,13-17H2,1-6H3,(H,27,33)(H,28,34)
InChIKeyUFFUFRMZQGLETN-UHFFFAOYSA-N
MW501.63 g/mol
LogP2.72
Rot. Bonds7

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

ethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822886) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 g/mol. Its IUPAC name is ethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42822886
Molecular FormulaC26H39N5O5
Molecular Weight501.63 g/mol
Exact Mass501.30
IUPAC Nameethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)CC2)N(CC)C(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C26H39N5O5/c1-7-31-20(17-29-13-15-30(16-14-29)25(34)28-26(3,4)5)21(23(32)36-8-2)22(27-24(31)33)18-9-11-19(35-6)12-10-18/h9-12,22H,7-8,13-17H2,1-6H3,(H,27,33)(H,28,34)
InChIKeyUFFUFRMZQGLETN-UHFFFAOYSA-N
XLogP2.72
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93141066
ethyl (6R)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93144897
ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142238
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-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 93144657
ethyl (6S)-4-[[(3S)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129423089
ethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822911
ethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(3,4-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823310
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 (6R)-6-(4-chlorophenyl)-3-ethyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93143551
ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93139506
ethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821395

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42822886) is ethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)CC2)N(CC)C(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UFFUFRMZQGLETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O5/c1-7-31-20(17-29-13-15-30(16-14-29)25(34)28-26(3,4)5)21(23(32)36-8-2)22(27-24(31)33)18-9-11-19(35-6)12-10-18/h9-12,22H,7-8,13-17H2,1-6H3,(H,27,33)(H,28,34).
What are the key properties of ethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).