ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate

C33H42N4O4S — CID 123431841

IUPACethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc(CC2CCN(c3ccc(C(C)(C)C)cc3)CC2)nc(SC)c1OCc1ccccc1
InChIInChI=1S/C33H42N4O4S/c1-6-40-28(38)21-34-31(39)29-30(41-22-24-10-8-7-9-11-24)32(42-5)36-27(35-29)20-23-16-18-37(19-17-23)26-14-12-25(13-15-26)33(2,3)4/h7-15,23H,6,16-22H2,1-5H3,(H,34,39)
InChIKeyUOGJAJCNIXVIDN-UHFFFAOYSA-N
MW590.79 g/mol
LogP5.83
Rot. Bonds11

About ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate

ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate (PubChem CID 123431841) has the molecular formula C33H42N4O4S and a molecular weight of 590.79 g/mol. Its IUPAC name is ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate
PubChem CID123431841
Molecular FormulaC33H42N4O4S
Molecular Weight590.79 g/mol
Exact Mass590.29
IUPAC Nameethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc(CC2CCN(c3ccc(C(C)(C)C)cc3)CC2)nc(SC)c1OCc1ccccc1
InChIInChI=1S/C33H42N4O4S/c1-6-40-28(38)21-34-31(39)29-30(41-22-24-10-8-7-9-11-24)32(42-5)36-27(35-29)20-23-16-18-37(19-17-23)26-14-12-25(13-15-26)33(2,3)4/h7-15,23H,6,16-22H2,1-5H3,(H,34,39)
InChIKeyUOGJAJCNIXVIDN-UHFFFAOYSA-N
XLogP5.83
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.79
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate
CID 123647219
6-methyl-5-phenylmethoxy-2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4-carboxylic acid
CID 67156070
2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257749
5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid
CID 143881793
ethyl 2-[[2-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate
CID 58257592
2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid
CID 67156063
2-[[5-hydroxy-2-[[1-[4-[(5-hydroxy-3-pyridinyl)methyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257529
2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid
CID 88867683
tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate
CID 58257724
2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 58257468
2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 67155781
2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257680

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate (CID 123431841) is ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1nc(CC2CCN(c3ccc(C(C)(C)C)cc3)CC2)nc(SC)c1OCc1ccccc1.
What is the InChIKey of ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate?
The InChIKey is UOGJAJCNIXVIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4S/c1-6-40-28(38)21-34-31(39)29-30(41-22-24-10-8-7-9-11-24)32(42-5)36-27(35-29)20-23-16-18-37(19-17-23)26-14-12-25(13-15-26)33(2,3)4/h7-15,23H,6,16-22H2,1-5H3,(H,34,39).
What are the key properties of ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate?
ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate has a molecular weight of 590.79 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate is sourced from PubChem (CID 123431841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).