2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride

C15H24BrClN4O3 — CID 119619861

IUPAC2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride
SMILESCl.O=C(Cn1cc(Br)c(=O)[nH]c1=O)NCCNC1CCCCCC1
InChIInChI=1S/C15H23BrN4O3.ClH/c16-12-9-20(15(23)19-14(12)22)10-13(21)18-8-7-17-11-5-3-1-2-4-6-11;/h9,11,17H,1-8,10H2,(H,18,21)(H,19,22,23);1H
InChIKeyWJKOHWAFKJGFNY-UHFFFAOYSA-N
MW423.74 g/mol
LogP1.15
Rot. Bonds6

About 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride

2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride (PubChem CID 119619861) has the molecular formula C15H24BrClN4O3 and a molecular weight of 423.74 g/mol. Its IUPAC name is 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride
PubChem CID119619861
Molecular FormulaC15H24BrClN4O3
Molecular Weight423.74 g/mol
Exact Mass422.07
IUPAC Name2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride
SMILESCl.O=C(Cn1cc(Br)c(=O)[nH]c1=O)NCCNC1CCCCCC1
InChIInChI=1S/C15H23BrN4O3.ClH/c16-12-9-20(15(23)19-14(12)22)10-13(21)18-8-7-17-11-5-3-1-2-4-6-11;/h9,11,17H,1-8,10H2,(H,18,21)(H,19,22,23);1H
InChIKeyWJKOHWAFKJGFNY-UHFFFAOYSA-N
XLogP1.15
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.74
LogP ≤ 51.15
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 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride?
The IUPAC name of 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride (CID 119619861) is 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride?
The canonical SMILES for 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride is Cl.O=C(Cn1cc(Br)c(=O)[nH]c1=O)NCCNC1CCCCCC1.
What is the InChIKey of 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride?
The InChIKey is WJKOHWAFKJGFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O3.ClH/c16-12-9-20(15(23)19-14(12)22)10-13(21)18-8-7-17-11-5-3-1-2-4-6-11;/h9,11,17H,1-8,10H2,(H,18,21)(H,19,22,23);1H.
What are the key properties of 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride?
2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride has a molecular weight of 423.74 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride is sourced from PubChem (CID 119619861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).