N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C24H25N7O4S — CID 2081940

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOCCN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H25N7O4S/c1-35-13-12-29(19(32)15-36-24-28-26-16-31(24)18-10-6-3-7-11-18)20-21(25)30(23(34)27-22(20)33)14-17-8-4-2-5-9-17/h2-11,16H,12-15,25H2,1H3,(H,27,33,34)
InChIKeyCRLMTXOSSLRQNC-UHFFFAOYSA-N
MW507.58 g/mol
LogP1.52
Rot. Bonds10

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2081940) has the molecular formula C24H25N7O4S and a molecular weight of 507.58 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2081940
Molecular FormulaC24H25N7O4S
Molecular Weight507.58 g/mol
Exact Mass507.17
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOCCN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H25N7O4S/c1-35-13-12-29(19(32)15-36-24-28-26-16-31(24)18-10-6-3-7-11-18)20-21(25)30(23(34)27-22(20)33)14-17-8-4-2-5-9-17/h2-11,16H,12-15,25H2,1H3,(H,27,33,34)
InChIKeyCRLMTXOSSLRQNC-UHFFFAOYSA-N
XLogP1.52
TPSA141.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2081940) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COCCN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CRLMTXOSSLRQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4S/c1-35-13-12-29(19(32)15-36-24-28-26-16-31(24)18-10-6-3-7-11-18)20-21(25)30(23(34)27-22(20)33)14-17-8-4-2-5-9-17/h2-11,16H,12-15,25H2,1H3,(H,27,33,34).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 507.58 g/mol, XLogP of 1.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2081940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).