ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate

C29H41N3O4S — CID 42740175

IUPACethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(CC)Sc2nc(C)c(Cc3ccc(C(C)(C)C)cc3)c(=O)n2C)CC1
InChIInChI=1S/C29H41N3O4S/c1-8-24(26(34)32-16-14-21(15-17-32)27(35)36-9-2)37-28-30-19(3)23(25(33)31(28)7)18-20-10-12-22(13-11-20)29(4,5)6/h10-13,21,24H,8-9,14-18H2,1-7H3
InChIKeyYQCCVQYEFRYVBR-UHFFFAOYSA-N
MW527.73 g/mol
LogP4.65
Rot. Bonds8

About ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate

ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate (PubChem CID 42740175) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate
PubChem CID42740175
Molecular FormulaC29H41N3O4S
Molecular Weight527.73 g/mol
Exact Mass527.28
IUPAC Nameethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(CC)Sc2nc(C)c(Cc3ccc(C(C)(C)C)cc3)c(=O)n2C)CC1
InChIInChI=1S/C29H41N3O4S/c1-8-24(26(34)32-16-14-21(15-17-32)27(35)36-9-2)37-28-30-19(3)23(25(33)31(28)7)18-20-10-12-22(13-11-20)29(4,5)6/h10-13,21,24H,8-9,14-18H2,1-7H3
InChIKeyYQCCVQYEFRYVBR-UHFFFAOYSA-N
XLogP4.65
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
CID 42739465
2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 42739917
2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 42658899
ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 29459076
5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738649
ethyl 1-(2-ethylbutanoyl)piperidine-4-carboxylate
CID 4294885
ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 55752282
ethyl 1-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42893857
ethyl 1-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 46691402
ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 41434187
ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42972473
ethyl 1-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperidine-4-carboxylate
CID 925118

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate (CID 42740175) is ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(CC)Sc2nc(C)c(Cc3ccc(C(C)(C)C)cc3)c(=O)n2C)CC1.
What is the InChIKey of ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate?
The InChIKey is YQCCVQYEFRYVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-8-24(26(34)32-16-14-21(15-17-32)27(35)36-9-2)37-28-30-19(3)23(25(33)31(28)7)18-20-10-12-22(13-11-20)29(4,5)6/h10-13,21,24H,8-9,14-18H2,1-7H3.
What are the key properties of ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate?
ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate has a molecular weight of 527.73 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42740175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).