N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide

C20H25N5O5S — CID 16539566

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N5O5S/c1-3-4-9-25-17(21)16(18(27)23-19(25)28)24(10-11-29-2)15(26)12-31-20-22-13-7-5-6-8-14(13)30-20/h5-8H,3-4,9-12,21H2,1-2H3,(H,23,27,28)
InChIKeyZZZALBGBNZMTJR-UHFFFAOYSA-N
MW447.52 g/mol
LogP1.83
Rot. Bonds10

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide (PubChem CID 16539566) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide
PubChem CID16539566
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N5O5S/c1-3-4-9-25-17(21)16(18(27)23-19(25)28)24(10-11-29-2)15(26)12-31-20-22-13-7-5-6-8-14(13)30-20/h5-8H,3-4,9-12,21H2,1-2H3,(H,23,27,28)
InChIKeyZZZALBGBNZMTJR-UHFFFAOYSA-N
XLogP1.83
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 29435845
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 24579282
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 43032737
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135870952
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 16524235
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505834
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4793017
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24819768
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide
CID 8829038
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenoxy)-N-(2-methoxyethyl)acetamide
CID 7505925
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide
CID 8717753
2-[2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589901

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide (CID 16539566) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide is CCCCn1c(N)c(N(CCOC)C(=O)CSc2nc3ccccc3o2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide?
The InChIKey is ZZZALBGBNZMTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-3-4-9-25-17(21)16(18(27)23-19(25)28)24(10-11-29-2)15(26)12-31-20-22-13-7-5-6-8-14(13)30-20/h5-8H,3-4,9-12,21H2,1-2H3,(H,23,27,28).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide has a molecular weight of 447.52 g/mol, XLogP of 1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 16539566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).