N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C18H21N7O4S — CID 24982242

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCOCCN(C(=O)CSc1ncn[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N7O4S/c1-29-8-7-24(13(26)10-30-17-20-11-21-23-17)14-15(19)25(18(28)22-16(14)27)9-12-5-3-2-4-6-12/h2-6,11H,7-10,19H2,1H3,(H,20,21,23)(H,22,27,28)
InChIKeyRDWPQPYSAUANBS-UHFFFAOYSA-N
MW431.48 g/mol
LogP0.06
Rot. Bonds9

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 24982242) has the molecular formula C18H21N7O4S and a molecular weight of 431.48 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID24982242
Molecular FormulaC18H21N7O4S
Molecular Weight431.48 g/mol
Exact Mass431.14
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCOCCN(C(=O)CSc1ncn[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N7O4S/c1-29-8-7-24(13(26)10-30-17-20-11-21-23-17)14-15(19)25(18(28)22-16(14)27)9-12-5-3-2-4-6-12/h2-6,11H,7-10,19H2,1H3,(H,20,21,23)(H,22,27,28)
InChIKeyRDWPQPYSAUANBS-UHFFFAOYSA-N
XLogP0.06
TPSA151.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 24982242) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is COCCN(C(=O)CSc1ncn[nH]1)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-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is RDWPQPYSAUANBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O4S/c1-29-8-7-24(13(26)10-30-17-20-11-21-23-17)14-15(19)25(18(28)22-16(14)27)9-12-5-3-2-4-6-12/h2-6,11H,7-10,19H2,1H3,(H,20,21,23)(H,22,27,28).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 431.48 g/mol, XLogP of 0.06, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 24982242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).