N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide

C20H28N4O3S — CID 30725123

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CSCc2cccc(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C20H28N4O3S/c1-4-6-10-24-18(21)17(19(26)22-20(24)27)23(5-2)16(25)13-28-12-15-9-7-8-14(3)11-15/h7-9,11H,4-6,10,12-13,21H2,1-3H3,(H,22,26,27)
InChIKeyJUEYAFOKLYOVBQ-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.51
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide (PubChem CID 30725123) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide
PubChem CID30725123
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CSCc2cccc(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C20H28N4O3S/c1-4-6-10-24-18(21)17(19(26)22-20(24)27)23(5-2)16(25)13-28-12-15-9-7-8-14(3)11-15/h7-9,11H,4-6,10,12-13,21H2,1-3H3,(H,22,26,27)
InChIKeyJUEYAFOKLYOVBQ-UHFFFAOYSA-N
XLogP2.51
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(3-methylphenoxy)acetamide
CID 4792116
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide
CID 30724872
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)-N-ethyl-4-phenylbutanamide
CID 55754269
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)benzamide
CID 8922784
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-fluoro-N-methylanilino)acetamide
CID 55839982
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-bromo-N-ethylbenzamide
CID 7925744
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)acetamide
CID 18087322
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
CID 2550708
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-benzylpiperazin-1-yl)-N-ethylacetamide
CID 43012919
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-5-methylfuran-2-carboxamide
CID 18077285
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

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide (CID 30725123) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide is CCCCn1c(N)c(N(CC)C(=O)CSCc2cccc(C)c2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is JUEYAFOKLYOVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-4-6-10-24-18(21)17(19(26)22-20(24)27)23(5-2)16(25)13-28-12-15-9-7-8-14(3)11-15/h7-9,11H,4-6,10,12-13,21H2,1-3H3,(H,22,26,27).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 404.54 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 30725123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).