ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate

C24H28N4O4S — CID 51363993

IUPACethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)CC1
InChIInChI=1S/C24H28N4O4S/c1-4-32-23(31)17-9-11-27(12-10-17)20(29)14-33-24-26-19-13-16(3)25-21(19)22(30)28(24)18-7-5-15(2)6-8-18/h5-8,13,17,25H,4,9-12,14H2,1-3H3
InChIKeyARVXEJKDHUANOG-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.22
Rot. Bonds6

About ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 51363993) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID51363993
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Nameethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)CC1
InChIInChI=1S/C24H28N4O4S/c1-4-32-23(31)17-9-11-27(12-10-17)20(29)14-33-24-26-19-13-16(3)25-21(19)22(30)28(24)18-7-5-15(2)6-8-18/h5-8,13,17,25H,4,9-12,14H2,1-3H3
InChIKeyARVXEJKDHUANOG-UHFFFAOYSA-N
XLogP3.22
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 51364053
2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 95916226
ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 55752282
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 50927281
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927752
N-(2-ethoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927308
N-(4-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927297
N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364009
N-(2,5-dimethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51363982
N-(2-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51363965
methyl 4-[[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 51363990
ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42972473

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate (CID 51363993) is ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is ARVXEJKDHUANOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-4-32-23(31)17-9-11-27(12-10-17)20(29)14-33-24-26-19-13-16(3)25-21(19)22(30)28(24)18-7-5-15(2)6-8-18/h5-8,13,17,25H,4,9-12,14H2,1-3H3.
What are the key properties of ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 51363993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).