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

C21H26Cl2N8O3S — CID 2122951

IUPAC2-[[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
SMILESCCCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H26Cl2N8O3S/c1-3-5-9-29(16-17(24)30(8-4-2)20(34)26-19(16)33)15(32)11-35-21-28-27-18(31(21)25)13-7-6-12(22)10-14(13)23/h6-7,10H,3-5,8-9,11,24-25H2,1-2H3,(H,26,33,34)
InChIKeyKHXLQDCAKCDQCY-UHFFFAOYSA-N
MW541.47 g/mol
LogP2.73
Rot. Bonds10

About 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

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 (PubChem CID 2122951) has the molecular formula C21H26Cl2N8O3S and a molecular weight of 541.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID2122951
Molecular FormulaC21H26Cl2N8O3S
Molecular Weight541.47 g/mol
Exact Mass540.12
IUPAC Name2-[[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
SMILESCCCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H26Cl2N8O3S/c1-3-5-9-29(16-17(24)30(8-4-2)20(34)26-19(16)33)15(32)11-35-21-28-27-18(31(21)25)13-7-6-12(22)10-14(13)23/h6-7,10H,3-5,8-9,11,24-25H2,1-2H3,(H,26,33,34)
InChIKeyKHXLQDCAKCDQCY-UHFFFAOYSA-N
XLogP2.73
TPSA157.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.47
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 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

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-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 46486579
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(3,4-difluorophenyl)sulfanylacetamide
CID 27653302
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)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-butylacetamide
CID 2707131
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-5,6-dichloropyridine-3-carboxamide
CID 4796613
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24687392
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 25163330
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27788858
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 7183710
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chlorobutanamide
CID 2113269
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7183707

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is KHXLQDCAKCDQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N8O3S/c1-3-5-9-29(16-17(24)30(8-4-2)20(34)26-19(16)33)15(32)11-35-21-28-27-18(31(21)25)13-7-6-12(22)10-14(13)23/h6-7,10H,3-5,8-9,11,24-25H2,1-2H3,(H,26,33,34).
What are the key properties of 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?
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 has a molecular weight of 541.47 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2122951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).