5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one

C9H12BrN3OS — CID 136842321

IUPAC5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC=CCSCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H12BrN3OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h2,6H,1,3-5H2,(H2,11,12,13,14)
InChIKeyMFAYMYJLNQNNNN-UHFFFAOYSA-N
MW290.19 g/mol
LogP1.86
Rot. Bonds6

About 5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one

5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one (PubChem CID 136842321) has the molecular formula C9H12BrN3OS and a molecular weight of 290.19 g/mol. Its IUPAC name is 5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
PubChem CID136842321
Molecular FormulaC9H12BrN3OS
Molecular Weight290.19 g/mol
Exact Mass288.99
IUPAC Name5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
SMILESC=CCSCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H12BrN3OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h2,6H,1,3-5H2,(H2,11,12,13,14)
InChIKeyMFAYMYJLNQNNNN-UHFFFAOYSA-N
XLogP1.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726597
5-chloro-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842318
5-iodo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842320
4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842323
5-bromo-4-(2-prop-2-ynylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136842332
5-bromo-4-(2-ethylsulfinylethylamino)-1H-pyrimidin-6-one
CID 136957264
5-bromo-4-thiomorpholin-4-yl-1H-pyrimidin-6-one
CID 136970719
5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one
CID 136971570
5-bromo-4-(prop-2-enylamino)-1H-pyrimidin-6-one
CID 136975274
5-bromo-4-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
CID 136975793
5-bromo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975803
5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
CID 136975813

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one (CID 136842321) is 5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one is C=CCSCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
The InChIKey is MFAYMYJLNQNNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3OS/c1-2-4-15-5-3-11-8-7(10)9(14)13-6-12-8/h2,6H,1,3-5H2,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one?
5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one has a molecular weight of 290.19 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-prop-2-enylsulfanylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).