N-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide

C18H22N4O4S — CID 42154347

IUPACN-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C18H22N4O4S/c1-10(2)8-22-16(19)15(17(25)21-18(22)26)14(24)9-27-13-6-4-12(5-7-13)20-11(3)23/h4-7,10H,8-9,19H2,1-3H3,(H,20,23)(H,21,25,26)
InChIKeyBAKNNJGIBVXOLG-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.71
Rot. Bonds7

About N-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide

N-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 42154347) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID42154347
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C18H22N4O4S/c1-10(2)8-22-16(19)15(17(25)21-18(22)26)14(24)9-27-13-6-4-12(5-7-13)20-11(3)23/h4-7,10H,8-9,19H2,1-3H3,(H,20,23)(H,21,25,26)
InChIKeyBAKNNJGIBVXOLG-UHFFFAOYSA-N
XLogP1.71
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-amino-5-[2-(2,4-dimethylphenyl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 42150829
6-amino-1-(2-methylpropyl)-5-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]pyrimidine-2,4-dione
CID 24569772
6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 42370683
6-amino-5-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 36634549
6-amino-5-(2-imidazo[1,5-a]pyridin-3-ylsulfanylacetyl)-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 36609416
6-amino-1-(2-methylpropyl)-5-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 42456538
6-amino-5-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 24569299
6-amino-5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 24570459
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
6-amino-1-(2-methylpropyl)-5-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 46667648
N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27196351
6-amino-5-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 24566226

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide (CID 42154347) is N-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SCC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1.
What is the InChIKey of N-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is BAKNNJGIBVXOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-10(2)8-22-16(19)15(17(25)21-18(22)26)14(24)9-27-13-6-4-12(5-7-13)20-11(3)23/h4-7,10H,8-9,19H2,1-3H3,(H,20,23)(H,21,25,26).
What are the key properties of N-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
N-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 390.47 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 42154347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).