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

C25H27N7O3S — CID 2438314

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N7O3S/c1-2-3-14-30(20(33)16-36-25-29-27-17-32(25)19-12-8-5-9-13-19)21-22(26)31(24(35)28-23(21)34)15-18-10-6-4-7-11-18/h4-13,17H,2-3,14-16,26H2,1H3,(H,28,34,35)
InChIKeyOCRMGEIVUMRWFA-UHFFFAOYSA-N
MW505.60 g/mol
LogP2.67
Rot. Bonds10

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2438314) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-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-butyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2438314
Molecular FormulaC25H27N7O3S
Molecular Weight505.60 g/mol
Exact Mass505.19
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N7O3S/c1-2-3-14-30(20(33)16-36-25-29-27-17-32(25)19-12-8-5-9-13-19)21-22(26)31(24(35)28-23(21)34)15-18-10-6-4-7-11-18/h4-13,17H,2-3,14-16,26H2,1H3,(H,28,34,35)
InChIKeyOCRMGEIVUMRWFA-UHFFFAOYSA-N
XLogP2.67
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 52.67
H-Bond Donors ≤ 52
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-butyl-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-butyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2438314) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-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-butyl-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-butyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCN(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-butyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is OCRMGEIVUMRWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c1-2-3-14-30(20(33)16-36-25-29-27-17-32(25)19-12-8-5-9-13-19)21-22(26)31(24(35)28-23(21)34)15-18-10-6-4-7-11-18/h4-13,17H,2-3,14-16,26H2,1H3,(H,28,34,35).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 505.60 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 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-butyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2438314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).