5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one

C9H14BrN3OS — CID 136975813

IUPAC5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
SMILESCSCC(C)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3OS/c1-6(4-15-2)3-11-8-7(10)9(14)13-5-12-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyHUQASYRCBUTUDZ-UHFFFAOYSA-N
MW292.20 g/mol
LogP1.94
Rot. Bonds5

About 5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136975813) has the molecular formula C9H14BrN3OS and a molecular weight of 292.20 g/mol. Its IUPAC name is 5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
PubChem CID136975813
Molecular FormulaC9H14BrN3OS
Molecular Weight292.20 g/mol
Exact Mass291.00
IUPAC Name5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one
SMILESCSCC(C)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3OS/c1-6(4-15-2)3-11-8-7(10)9(14)13-5-12-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14)
InChIKeyHUQASYRCBUTUDZ-UHFFFAOYSA-N
XLogP1.94
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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-butylsulfanyl-1H-pyrimidin-6-one
CID 114791095
5-bromo-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
CID 114791325
5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726597
5-bromo-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762581
5-bromo-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
CID 136762591

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one (CID 136975813) is 5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one is CSCC(C)CNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is HUQASYRCBUTUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3OS/c1-6(4-15-2)3-11-8-7(10)9(14)13-5-12-8/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 292.20 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2-methyl-3-methylsulfanylpropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).