N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide

C21H29N7O3S — CID 55530988

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
SMILESCCCCN(C(=O)CSc1nc(C)nc(C)c1C#N)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N7O3S/c1-6-7-8-27(17-18(23)28(10-12(2)3)21(31)26-19(17)30)16(29)11-32-20-15(9-22)13(4)24-14(5)25-20/h12H,6-8,10-11,23H2,1-5H3,(H,26,30,31)
InChIKeyHOVAFSZJJWLMPA-UHFFFAOYSA-N
MW459.58 g/mol
LogP1.98
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide (PubChem CID 55530988) has the molecular formula C21H29N7O3S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
PubChem CID55530988
Molecular FormulaC21H29N7O3S
Molecular Weight459.58 g/mol
Exact Mass459.21
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
SMILESCCCCN(C(=O)CSc1nc(C)nc(C)c1C#N)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N7O3S/c1-6-7-8-27(17-18(23)28(10-12(2)3)21(31)26-19(17)30)16(29)11-32-20-15(9-22)13(4)24-14(5)25-20/h12H,6-8,10-11,23H2,1-5H3,(H,26,30,31)
InChIKeyHOVAFSZJJWLMPA-UHFFFAOYSA-N
XLogP1.98
TPSA150.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27746935
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,6-dimethylphenoxy)acetamide
CID 26211241
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(4-methylphenoxy)acetamide
CID 26211215
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-phenylacetamide
CID 4825571
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CID 8583532
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetamide
CID 55517403
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cyclohexyl(methyl)amino]acetamide
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CID 35562005
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(2-chlorophenyl)propanamide
CID 31492440
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide (CID 55530988) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide is CCCCN(C(=O)CSc1nc(C)nc(C)c1C#N)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
The InChIKey is HOVAFSZJJWLMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3S/c1-6-7-8-27(17-18(23)28(10-12(2)3)21(31)26-19(17)30)16(29)11-32-20-15(9-22)13(4)24-14(5)25-20/h12H,6-8,10-11,23H2,1-5H3,(H,26,30,31).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide has a molecular weight of 459.58 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 55530988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).