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

C27H41N5O4 — CID 42823145

IUPACethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)C(C)C2)N(CC)C(=O)NC1c1ccc(C)cc1
InChIInChI=1S/C27H41N5O4/c1-8-31-21(17-30-14-15-32(19(4)16-30)26(35)29-27(5,6)7)22(24(33)36-9-2)23(28-25(31)34)20-12-10-18(3)11-13-20/h10-13,19,23H,8-9,14-17H2,1-7H3,(H,28,34)(H,29,35)
InChIKeyVRFUZXXXIKELCJ-UHFFFAOYSA-N
MW499.66 g/mol
LogP3.41
Rot. Bonds6

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

ethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823145) has the molecular formula C27H41N5O4 and a molecular weight of 499.66 g/mol. Its IUPAC name is ethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42823145
Molecular FormulaC27H41N5O4
Molecular Weight499.66 g/mol
Exact Mass499.32
IUPAC Nameethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)C(C)C2)N(CC)C(=O)NC1c1ccc(C)cc1
InChIInChI=1S/C27H41N5O4/c1-8-31-21(17-30-14-15-32(19(4)16-30)26(35)29-27(5,6)7)22(24(33)36-9-2)23(28-25(31)34)20-12-10-18(3)11-13-20/h10-13,19,23H,8-9,14-17H2,1-7H3,(H,28,34)(H,29,35)
InChIKeyVRFUZXXXIKELCJ-UHFFFAOYSA-N
XLogP3.41
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(3,4-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823310
ethyl (6R)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139656
ethyl (6S)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98388932
ethyl (6S)-4-[[(3S)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,4-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129423180
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)-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 (6S)-4-[[(3R)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139639
ethyl (6R)-4-[[(3S)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 99730075
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 4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-3-ethyl-6-(4-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822886
ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98625844

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42823145) is ethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)C(C)C2)N(CC)C(=O)NC1c1ccc(C)cc1.
What is the InChIKey of ethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is VRFUZXXXIKELCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O4/c1-8-31-21(17-30-14-15-32(19(4)16-30)26(35)29-27(5,6)7)22(24(33)36-9-2)23(28-25(31)34)20-12-10-18(3)11-13-20/h10-13,19,23H,8-9,14-17H2,1-7H3,(H,28,34)(H,29,35).
What are the key properties of ethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 499.66 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).