5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one

C10H16BrN3OS — CID 114791295

IUPAC5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCN(CC)CCSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H16BrN3OS/c1-3-14(4-2)5-6-16-10-8(11)9(15)12-7-13-10/h7H,3-6H2,1-2H3,(H,12,13,15)
InChIKeyUECLGDBWGIXXHN-UHFFFAOYSA-N
MW306.23 g/mol
LogP1.97
Rot. Bonds6

About 5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one

5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 114791295) has the molecular formula C10H16BrN3OS and a molecular weight of 306.23 g/mol. Its IUPAC name is 5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID114791295
Molecular FormulaC10H16BrN3OS
Molecular Weight306.23 g/mol
Exact Mass305.02
IUPAC Name5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCN(CC)CCSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H16BrN3OS/c1-3-14(4-2)5-6-16-10-8(11)9(15)12-7-13-10/h7H,3-6H2,1-2H3,(H,12,13,15)
InChIKeyUECLGDBWGIXXHN-UHFFFAOYSA-N
XLogP1.97
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(2-amino-5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl]acetamide
CID 10380475
6-[2-(Diethylamino)ethylthio]-3-hydropyrimidin-4-one
CID 3530087
5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754009
5-bromo-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754028
5-bromo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754048
5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754065
5-bromo-4-ethylsulfanyl-1H-pyrimidin-6-one
CID 114790935
5-bromo-4-tert-butylsulfanyl-1H-pyrimidin-6-one
CID 114790938
5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one
CID 114790941
5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 114791052
5-bromo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 114791055
5-bromo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114791086

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one (CID 114791295) is 5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one is CCN(CC)CCSc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is UECLGDBWGIXXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3OS/c1-3-14(4-2)5-6-16-10-8(11)9(15)12-7-13-10/h7H,3-6H2,1-2H3,(H,12,13,15).
What are the key properties of 5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 306.23 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-(diethylamino)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114791295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).