N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide

C20H25N5O3S2 — CID 2707131

IUPACN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide
SMILESCCCCN(C(=O)CSc1nc2ccccc2s1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N5O3S2/c1-3-5-11-24(16-17(21)25(10-4-2)19(28)23-18(16)27)15(26)12-29-20-22-13-8-6-7-9-14(13)30-20/h6-9H,3-5,10-12,21H2,1-2H3,(H,23,27,28)
InChIKeyGTXHSCFYFJETKH-UHFFFAOYSA-N
MW447.59 g/mol
LogP3.06
Rot. Bonds9

About N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide

N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide (PubChem CID 2707131) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide.

Molecular Properties

Compound NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide
PubChem CID2707131
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide
SMILESCCCCN(C(=O)CSc1nc2ccccc2s1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N5O3S2/c1-3-5-11-24(16-17(21)25(10-4-2)19(28)23-18(16)27)15(26)12-29-20-22-13-8-6-7-9-14(13)30-20/h6-9H,3-5,10-12,21H2,1-2H3,(H,23,27,28)
InChIKeyGTXHSCFYFJETKH-UHFFFAOYSA-N
XLogP3.06
TPSA114.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505834
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] quinoline-2-carboxylate
CID 2650964
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide
CID 29310138
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-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24652893
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540237
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 27283033
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(3,4-difluorophenyl)sulfanylacetamide
CID 27653302
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(1-phenylethylamino)acetamide
CID 42913361
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 4856558
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
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-methylpropanoate
CID 7782512

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide?
The IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide (CID 2707131) is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide.
What is the SMILES notation for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide?
The canonical SMILES for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide is CCCCN(C(=O)CSc1nc2ccccc2s1)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide?
The InChIKey is GTXHSCFYFJETKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-3-5-11-24(16-17(21)25(10-4-2)19(28)23-18(16)27)15(26)12-29-20-22-13-8-6-7-9-14(13)30-20/h6-9H,3-5,10-12,21H2,1-2H3,(H,23,27,28).
What are the key properties of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide?
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide has a molecular weight of 447.59 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide is sourced from PubChem (CID 2707131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).