4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide

C18H21N5O3S — CID 26995966

IUPAC4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
SMILESCSc1ccc(NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H21N5O3S/c1-21-16-15(17(25)22(2)18(21)26)23(11-19-16)10-4-5-14(24)20-12-6-8-13(27-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3,(H,20,24)
InChIKeyMZAHHPIVVCAQNQ-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.57
Rot. Bonds6

About 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide (PubChem CID 26995966) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
PubChem CID26995966
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
SMILESCSc1ccc(NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H21N5O3S/c1-21-16-15(17(25)22(2)18(21)26)23(11-19-16)10-4-5-14(24)20-12-6-8-13(27-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3,(H,20,24)
InChIKeyMZAHHPIVVCAQNQ-UHFFFAOYSA-N
XLogP1.57
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide
CID 55342907
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide
CID 86765042
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55978201
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-5-methylphenyl)butanamide
CID 40722964
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide
CID 55510284
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
CID 9399029
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide
CID 55817608
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-morpholin-4-yl-3-pyridinyl)butanamide
CID 55483375

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide (CID 26995966) is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide is CSc1ccc(NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide?
The InChIKey is MZAHHPIVVCAQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-21-16-15(17(25)22(2)18(21)26)23(11-19-16)10-4-5-14(24)20-12-6-8-13(27-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3,(H,20,24).
What are the key properties of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide?
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide has a molecular weight of 387.47 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide is sourced from PubChem (CID 26995966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).