N-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide

C8H11BrN4O2S — CID 10380475

IUPACN-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide
SMILESCC(=O)NCCSc1nc(N)[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN4O2S/c1-4(14)11-2-3-16-7-5(9)6(15)12-8(10)13-7/h2-3H2,1H3,(H,11,14)(H3,10,12,13,15)
InChIKeyOOHRYRYQXXPDSD-UHFFFAOYSA-N
MW307.17 g/mol
LogP0.34
Rot. Bonds4

About N-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide

N-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide (PubChem CID 10380475) has the molecular formula C8H11BrN4O2S and a molecular weight of 307.17 g/mol. Its IUPAC name is N-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide
PubChem CID10380475
Molecular FormulaC8H11BrN4O2S
Molecular Weight307.17 g/mol
Exact Mass305.98
IUPAC NameN-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide
SMILESCC(=O)NCCSc1nc(N)[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN4O2S/c1-4(14)11-2-3-16-7-5(9)6(15)12-8(10)13-7/h2-3H2,1H3,(H,11,14)(H3,10,12,13,15)
InChIKeyOOHRYRYQXXPDSD-UHFFFAOYSA-N
XLogP0.34
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide?
The IUPAC name of N-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide (CID 10380475) is N-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide?
The canonical SMILES for N-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide is CC(=O)NCCSc1nc(N)[nH]c(=O)c1Br.
What is the InChIKey of N-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide?
The InChIKey is OOHRYRYQXXPDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O2S/c1-4(14)11-2-3-16-7-5(9)6(15)12-8(10)13-7/h2-3H2,1H3,(H,11,14)(H3,10,12,13,15).
What are the key properties of N-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide?
N-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide has a molecular weight of 307.17 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 10380475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).