N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide

C21H33N7O3S — CID 24649317

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide
SMILESCCCCn1c(N)c(N(C(=O)CSc2n[nH]c(C(C)(C)C)n2)C2CCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H33N7O3S/c1-5-6-11-27-16(22)15(17(30)23-20(27)31)28(13-9-7-8-10-13)14(29)12-32-19-24-18(25-26-19)21(2,3)4/h13H,5-12,22H2,1-4H3,(H,23,30,31)(H,24,25,26)
InChIKeyLOWOSXYTHFUFPH-UHFFFAOYSA-N
MW463.61 g/mol
LogP2.40
Rot. Bonds8

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide (PubChem CID 24649317) has the molecular formula C21H33N7O3S and a molecular weight of 463.61 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide
PubChem CID24649317
Molecular FormulaC21H33N7O3S
Molecular Weight463.61 g/mol
Exact Mass463.24
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide
SMILESCCCCn1c(N)c(N(C(=O)CSc2n[nH]c(C(C)(C)C)n2)C2CCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H33N7O3S/c1-5-6-11-27-16(22)15(17(30)23-20(27)31)28(13-9-7-8-10-13)14(29)12-32-19-24-18(25-26-19)21(2,3)4/h13H,5-12,22H2,1-4H3,(H,23,30,31)(H,24,25,26)
InChIKeyLOWOSXYTHFUFPH-UHFFFAOYSA-N
XLogP2.40
TPSA142.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17441189
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24501209
2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-cyclopentylamino]-2-oxoethoxy]benzamide
CID 27912308
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-cyanophenoxy)-N-cyclopentylacetamide
CID 8839103
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-3,5-dimethylbenzamide
CID 8839087
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 8620707
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 55411600
6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione
CID 24649345
6-amino-5-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 24649365
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 24682293
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] cyclopentanecarboxylate
CID 9202121
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-cyclohexylpropanamide
CID 42999818

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide (CID 24649317) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide is CCCCn1c(N)c(N(C(=O)CSc2n[nH]c(C(C)(C)C)n2)C2CCCC2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide?
The InChIKey is LOWOSXYTHFUFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O3S/c1-5-6-11-27-16(22)15(17(30)23-20(27)31)28(13-9-7-8-10-13)14(29)12-32-19-24-18(25-26-19)21(2,3)4/h13H,5-12,22H2,1-4H3,(H,23,30,31)(H,24,25,26).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide has a molecular weight of 463.61 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylacetamide is sourced from PubChem (CID 24649317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).