methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C21H24N4O4S — CID 50927583

IUPACmethyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C21H24N4O4S/c1-4-5-10-25-19(27)18-16(11-13(2)22-18)24-21(25)30-12-17(26)23-15-8-6-14(7-9-15)20(28)29-3/h6-9,11,22H,4-5,10,12H2,1-3H3,(H,23,26)
InChIKeyRYTXWRYFYSVRHM-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.35
Rot. Bonds8

About methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 50927583) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID50927583
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Namemethyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C21H24N4O4S/c1-4-5-10-25-19(27)18-16(11-13(2)22-18)24-21(25)30-12-17(26)23-15-8-6-14(7-9-15)20(28)29-3/h6-9,11,22H,4-5,10,12H2,1-3H3,(H,23,26)
InChIKeyRYTXWRYFYSVRHM-UHFFFAOYSA-N
XLogP3.35
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

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 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 50927549
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 95916205
N-[(2S)-butan-2-yl]-2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95182467
N-[(2R)-butan-2-yl]-2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95182468
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 50927538
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 50927514
2-[[3-(furan-2-ylmethyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 50927152
N-butyl-2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 50927533
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 50927527
N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51363936
N-(4-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 50927583) is methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2cc(C)[nH]c2c1=O.
What is the InChIKey of methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is RYTXWRYFYSVRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-4-5-10-25-19(27)18-16(11-13(2)22-18)24-21(25)30-12-17(26)23-15-8-6-14(7-9-15)20(28)29-3/h6-9,11,22H,4-5,10,12H2,1-3H3,(H,23,26).
What are the key properties of methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 428.51 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 50927583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).