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

C26H29N7O4S — CID 2531674

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)CSc1nnc(C)n1Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H29N7O4S/c1-18-29-30-26(32(18)15-19-9-5-3-6-10-19)38-17-21(34)31(13-14-37-2)22-23(27)33(25(36)28-24(22)35)16-20-11-7-4-8-12-20/h3-12H,13-17,27H2,1-2H3,(H,28,35,36)
InChIKeyMLDZTPBCNYHWCR-UHFFFAOYSA-N
MW535.63 g/mol
LogP1.89
Rot. Bonds11

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 2531674) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
PubChem CID2531674
Molecular FormulaC26H29N7O4S
Molecular Weight535.63 g/mol
Exact Mass535.20
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)CSc1nnc(C)n1Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H29N7O4S/c1-18-29-30-26(32(18)15-19-9-5-3-6-10-19)38-17-21(34)31(13-14-37-2)22-23(27)33(25(36)28-24(22)35)16-20-11-7-4-8-12-20/h3-12H,13-17,27H2,1-2H3,(H,28,35,36)
InChIKeyMLDZTPBCNYHWCR-UHFFFAOYSA-N
XLogP1.89
TPSA141.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide (CID 2531674) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide is COCCN(C(=O)CSc1nnc(C)n1Cc1ccccc1)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-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is MLDZTPBCNYHWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-18-29-30-26(32(18)15-19-9-5-3-6-10-19)38-17-21(34)31(13-14-37-2)22-23(27)33(25(36)28-24(22)35)16-20-11-7-4-8-12-20/h3-12H,13-17,27H2,1-2H3,(H,28,35,36).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 535.63 g/mol, XLogP of 1.89, 11 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)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 2531674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).