N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide

C25H27N7O4S — CID 24687200

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N7O4S/c1-36-13-12-30(20(33)16-37-25-28-19(15-32(25)27)18-10-6-3-7-11-18)21-22(26)31(24(35)29-23(21)34)14-17-8-4-2-5-9-17/h2-11,15H,12-14,16,26-27H2,1H3,(H,29,34,35)
InChIKeyROIGJRWUOZTFKG-UHFFFAOYSA-N
MW521.60 g/mol
LogP1.52
Rot. Bonds10

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide (PubChem CID 24687200) has the molecular formula C25H27N7O4S and a molecular weight of 521.60 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
PubChem CID24687200
Molecular FormulaC25H27N7O4S
Molecular Weight521.60 g/mol
Exact Mass521.18
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N7O4S/c1-36-13-12-30(20(33)16-37-25-28-19(15-32(25)27)18-10-6-3-7-11-18)21-22(26)31(24(35)29-23(21)34)14-17-8-4-2-5-9-17/h2-11,15H,12-14,16,26-27H2,1H3,(H,29,34,35)
InChIKeyROIGJRWUOZTFKG-UHFFFAOYSA-N
XLogP1.52
TPSA154.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 51.52
H-Bond Donors ≤ 53
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)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide (CID 24687200) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide is COCCN(C(=O)CSc1nc(-c2ccccc2)cn1N)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-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide?
The InChIKey is ROIGJRWUOZTFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4S/c1-36-13-12-30(20(33)16-37-25-28-19(15-32(25)27)18-10-6-3-7-11-18)21-22(26)31(24(35)29-23(21)34)14-17-8-4-2-5-9-17/h2-11,15H,12-14,16,26-27H2,1H3,(H,29,34,35).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide has a molecular weight of 521.60 g/mol, XLogP of 1.52, 10 rotatable bonds, 3 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-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 24687200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).