N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide

C22H29ClN6O3S — CID 46486579

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCCCN(C(=O)CSc1nc2cc(Cl)ccc2n1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H29ClN6O3S/c1-5-6-9-28(18-19(24)29(11-13(2)3)21(32)26-20(18)31)17(30)12-33-22-25-15-10-14(23)7-8-16(15)27(22)4/h7-8,10,13H,5-6,9,11-12,24H2,1-4H3,(H,26,31,32)
InChIKeyBOJCUXPJKOZCRH-UHFFFAOYSA-N
MW493.03 g/mol
LogP3.24
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 46486579) has the molecular formula C22H29ClN6O3S and a molecular weight of 493.03 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID46486579
Molecular FormulaC22H29ClN6O3S
Molecular Weight493.03 g/mol
Exact Mass492.17
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCCCN(C(=O)CSc1nc2cc(Cl)ccc2n1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H29ClN6O3S/c1-5-6-9-28(18-19(24)29(11-13(2)3)21(32)26-20(18)31)17(30)12-33-22-25-15-10-14(23)7-8-16(15)27(22)4/h7-8,10,13H,5-6,9,11-12,24H2,1-4H3,(H,26,31,32)
InChIKeyBOJCUXPJKOZCRH-UHFFFAOYSA-N
XLogP3.24
TPSA119.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 24571463
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide
CID 86816627
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butylacetamide
CID 2122951
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(3,4-difluorophenyl)sulfanylacetamide
CID 27653302
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27746935
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 55530988
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-phenylacetamide
CID 4825571
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(2-chlorophenyl)propanamide
CID 31492440
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 26211294
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-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide
CID 55874513
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(3-chloro-2-methylanilino)acetamide
CID 4793250

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide (CID 46486579) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide is CCCCN(C(=O)CSc1nc2cc(Cl)ccc2n1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is BOJCUXPJKOZCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O3S/c1-5-6-9-28(18-19(24)29(11-13(2)3)21(32)26-20(18)31)17(30)12-33-22-25-15-10-14(23)7-8-16(15)27(22)4/h7-8,10,13H,5-6,9,11-12,24H2,1-4H3,(H,26,31,32).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 493.03 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 46486579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).