2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C15H18BrN3OS — CID 136897610

IUPAC2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCC(N)Cc1ccc(Sc2nc(C)cc(=O)[nH]2)cc1Br
InChIInChI=1S/C15H18BrN3OS/c1-3-11(17)7-10-4-5-12(8-13(10)16)21-15-18-9(2)6-14(20)19-15/h4-6,8,11H,3,7,17H2,1-2H3,(H,18,19,20)
InChIKeyJPANHEFMVQBAMY-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.27
Rot. Bonds5

About 2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 136897610) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID136897610
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCC(N)Cc1ccc(Sc2nc(C)cc(=O)[nH]2)cc1Br
InChIInChI=1S/C15H18BrN3OS/c1-3-11(17)7-10-4-5-12(8-13(10)16)21-15-18-9(2)6-14(20)19-15/h4-6,8,11H,3,7,17H2,1-2H3,(H,18,19,20)
InChIKeyJPANHEFMVQBAMY-UHFFFAOYSA-N
XLogP3.27
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968118
1-(2-bromo-4-methylphenyl)butan-2-amine;hydrochloride
CID 170889223
1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine
CID 63819825
1-[2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine
CID 63819439
2-[2-(2-aminopropyl)-6-fluorophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136730622
1-[4-(3-bromophenyl)sulfanyl-2-methylphenyl]butan-2-amine
CID 63818846
2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136886237
4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 135928288
(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 135554801
2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
CID 136931735
2-amino-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 135970675
1-(2-methyl-4-pyridin-2-ylsulfanylphenyl)butan-2-amine
CID 55239873

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 136897610) is 2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is CCC(N)Cc1ccc(Sc2nc(C)cc(=O)[nH]2)cc1Br.
What is the InChIKey of 2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is JPANHEFMVQBAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c1-3-11(17)7-10-4-5-12(8-13(10)16)21-15-18-9(2)6-14(20)19-15/h4-6,8,11H,3,7,17H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 368.30 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136897610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).