2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

C20H23N5O2S — CID 22518469

IUPAC2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2CCC(C)C)cc1
InChIInChI=1S/C20H23N5O2S/c1-13(2)8-11-25-19(27)17-18(22-10-9-21-17)24-20(25)28-12-16(26)23-15-6-4-14(3)5-7-15/h4-7,9-10,13H,8,11-12H2,1-3H3,(H,23,26)
InChIKeyZXTODIFNVRTVMC-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.27
Rot. Bonds7

About 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 22518469) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID22518469
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2CCC(C)C)cc1
InChIInChI=1S/C20H23N5O2S/c1-13(2)8-11-25-19(27)17-18(22-10-9-21-17)24-20(25)28-12-16(26)23-15-6-4-14(3)5-7-15/h4-7,9-10,13H,8,11-12H2,1-3H3,(H,23,26)
InChIKeyZXTODIFNVRTVMC-UHFFFAOYSA-N
XLogP3.27
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518474
2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 22518472
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518643
N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518479
N-(3-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
CID 22518383
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465834
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16517507
2-[3-[(2-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 22518397
N-[4-(dimethylamino)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713160
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 22518535

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 22518469) is 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2CCC(C)C)cc1.
What is the InChIKey of 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is ZXTODIFNVRTVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-13(2)8-11-25-19(27)17-18(22-10-9-21-17)24-20(25)28-12-16(26)23-15-6-4-14(3)5-7-15/h4-7,9-10,13H,8,11-12H2,1-3H3,(H,23,26).
What are the key properties of 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 22518469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).