N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide

C23H26N8O4S — CID 2479979

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H26N8O4S/c1-14-11-15(2)31-21(25-14)27-22(28-31)36-13-17(32)29(9-10-35-3)18-19(24)30(23(34)26-20(18)33)12-16-7-5-4-6-8-16/h4-8,11H,9-10,12-13,24H2,1-3H3,(H,26,33,34)
InChIKeyOLISKNSREZHXGQ-UHFFFAOYSA-N
MW510.58 g/mol
LogP0.99
Rot. Bonds9

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 2479979) has the molecular formula C23H26N8O4S and a molecular weight of 510.58 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
PubChem CID2479979
Molecular FormulaC23H26N8O4S
Molecular Weight510.58 g/mol
Exact Mass510.18
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H26N8O4S/c1-14-11-15(2)31-21(25-14)27-22(28-31)36-13-17(32)29(9-10-35-3)18-19(24)30(23(34)26-20(18)33)12-16-7-5-4-6-8-16/h4-8,11H,9-10,12-13,24H2,1-3H3,(H,26,33,34)
InChIKeyOLISKNSREZHXGQ-UHFFFAOYSA-N
XLogP0.99
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide with MolForge

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Related Compounds

2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 5076223
N-benzyl-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]propanamide
CID 4117175
2-{[5,7-dimethyl-6-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thio}-N-(2-piperazin-1-ylethyl)acetamide
CID 49800087
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2474913
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2547874
1-(2,3-Dihydroindol-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 2587226
N-(2-methoxyethyl)-2-[(2-methyl[1,2,4]triazolo[1,5-c]quinazolin-5-yl)thio]acetamide
CID 3238974
6-Benzyl-5,7-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)thio][1,2,4]triazolo[1,5-a]pyrimidine
CID 3242420
3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 3662761
N-Benzyl-2-({6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)acetamide
CID 4072426
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 4965223
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 4965226

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide (CID 2479979) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide is COCCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is OLISKNSREZHXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O4S/c1-14-11-15(2)31-21(25-14)27-22(28-31)36-13-17(32)29(9-10-35-3)18-19(24)30(23(34)26-20(18)33)12-16-7-5-4-6-8-16/h4-8,11H,9-10,12-13,24H2,1-3H3,(H,26,33,34).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 510.58 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 2479979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).