N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide

C21H28N8O3S — CID 2550708

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CSc2nnnn2-c2cc(C)ccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N8O3S/c1-5-7-10-28-18(22)17(19(31)23-20(28)32)27(6-2)16(30)12-33-21-24-25-26-29(21)15-11-13(3)8-9-14(15)4/h8-9,11H,5-7,10,12,22H2,1-4H3,(H,23,31,32)
InChIKeyNQSFYMLHVIMSBI-UHFFFAOYSA-N
MW472.58 g/mol
LogP1.66
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide (PubChem CID 2550708) has the molecular formula C21H28N8O3S and a molecular weight of 472.58 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
PubChem CID2550708
Molecular FormulaC21H28N8O3S
Molecular Weight472.58 g/mol
Exact Mass472.20
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CSc2nnnn2-c2cc(C)ccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N8O3S/c1-5-7-10-28-18(22)17(19(31)23-20(28)32)27(6-2)16(30)12-33-21-24-25-26-29(21)15-11-13(3)8-9-14(15)4/h8-9,11H,5-7,10,12,22H2,1-4H3,(H,23,31,32)
InChIKeyNQSFYMLHVIMSBI-UHFFFAOYSA-N
XLogP1.66
TPSA144.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55534766
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(2-methylphenyl)sulfanylacetamide
CID 29310183
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dimethylphenyl)sulfanyl-N-methylacetamide
CID 55451135
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 9200802
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2565576
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 30725123
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290627
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(3-methylphenoxy)acetamide
CID 4792116
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-(1-methylpyrazol-4-yl)propanamide
CID 55875564
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-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(1-ethylimidazol-2-yl)sulfanylacetamide
CID 42256902
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)acetamide
CID 18087322

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide (CID 2550708) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide is CCCCn1c(N)c(N(CC)C(=O)CSc2nnnn2-c2cc(C)ccc2C)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide?
The InChIKey is NQSFYMLHVIMSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O3S/c1-5-7-10-28-18(22)17(19(31)23-20(28)32)27(6-2)16(30)12-33-21-24-25-26-29(21)15-11-13(3)8-9-14(15)4/h8-9,11H,5-7,10,12,22H2,1-4H3,(H,23,31,32).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide has a molecular weight of 472.58 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide is sourced from PubChem (CID 2550708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).