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

C21H33N7O3S — CID 27746935

IUPACN-[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
SMILESCCCCN(C(=O)CSc1nnc(C2CC2)n1CC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H33N7O3S/c1-5-7-10-27(16-17(22)28(11-13(3)4)20(31)23-19(16)30)15(29)12-32-21-25-24-18(14-8-9-14)26(21)6-2/h13-14H,5-12,22H2,1-4H3,(H,23,30,31)
InChIKeyYOFDGHAHFCUVOM-UHFFFAOYSA-N
MW463.61 g/mol
LogP2.19
Rot. Bonds11

About 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

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 (PubChem CID 27746935) has the molecular formula C21H33N7O3S and a molecular weight of 463.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID27746935
Molecular FormulaC21H33N7O3S
Molecular Weight463.61 g/mol
Exact Mass463.24
IUPAC NameN-[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
SMILESCCCCN(C(=O)CSc1nnc(C2CC2)n1CC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H33N7O3S/c1-5-7-10-27(16-17(22)28(11-13(3)4)20(31)23-19(16)30)15(29)12-32-21-25-24-18(14-8-9-14)26(21)6-2/h13-14H,5-12,22H2,1-4H3,(H,23,30,31)
InChIKeyYOFDGHAHFCUVOM-UHFFFAOYSA-N
XLogP2.19
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cyclohexyl(methyl)amino]acetamide
CID 4818322
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 46486579
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cyclohexylmethyl(methyl)amino]acetamide
CID 36648831
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide
CID 8583532
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 55530988
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2682212
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2655260
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide
CID 86816627
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-phenylacetamide
CID 4825571
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2-ethylpiperidin-1-yl)acetamide
CID 42999301
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 30748197
ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 16554677

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(C(=O)CSc1nnc(C2CC2)n1CC)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-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YOFDGHAHFCUVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O3S/c1-5-7-10-27(16-17(22)28(11-13(3)4)20(31)23-19(16)30)15(29)12-32-21-25-24-18(14-8-9-14)26(21)6-2/h13-14H,5-12,22H2,1-4H3,(H,23,30,31).
What are the key properties of 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?
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 has a molecular weight of 463.61 g/mol, XLogP of 2.19, 11 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-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 27746935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).