5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one

C12H18BrN3OS — CID 136736243

IUPAC5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(C2CSCCN2C)[nH]c(=O)c1Br
InChIInChI=1S/C12H18BrN3OS/c1-3-4-8-10(13)12(17)15-11(14-8)9-7-18-6-5-16(9)2/h9H,3-7H2,1-2H3,(H,14,15,17)
InChIKeyNANMIOHABXYMAI-UHFFFAOYSA-N
MW332.27 g/mol
LogP2.20
Rot. Bonds3

About 5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one

5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one (PubChem CID 136736243) has the molecular formula C12H18BrN3OS and a molecular weight of 332.27 g/mol. Its IUPAC name is 5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one
PubChem CID136736243
Molecular FormulaC12H18BrN3OS
Molecular Weight332.27 g/mol
Exact Mass331.04
IUPAC Name5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(C2CSCCN2C)[nH]c(=O)c1Br
InChIInChI=1S/C12H18BrN3OS/c1-3-4-8-10(13)12(17)15-11(14-8)9-7-18-6-5-16(9)2/h9H,3-7H2,1-2H3,(H,14,15,17)
InChIKeyNANMIOHABXYMAI-UHFFFAOYSA-N
XLogP2.20
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one
CID 103595085
5-(2-hydroxyethyl)-4-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one
CID 136982231
4-hydroxy-5-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one
CID 103595080
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propyl-1H-pyrimidin-6-one
CID 137011840
5-iodo-2-(4-methylthiomorpholin-3-yl)-6-propylpyrimidin-4-amine
CID 106445744
ethyl 2-(4-methylthiomorpholin-3-yl)-4-propylpyrimidine-5-carboxylate
CID 106445642
5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one
CID 136831444
1-[2-(4-methylthiomorpholin-3-yl)-1H-imidazol-5-yl]ethanone
CID 130502100
6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106481822
2-[4,6-diethyl-2-(4-methylthiomorpholin-3-yl)pyrimidin-5-yl]-N-methylethanamine
CID 106445977
3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine
CID 103595140
5-bromo-2-(1-methylsulfonylethyl)-4-propyl-1H-pyrimidin-6-one
CID 136941717

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one (CID 136736243) is 5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one is CCCc1nc(C2CSCCN2C)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one?
The InChIKey is NANMIOHABXYMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3OS/c1-3-4-8-10(13)12(17)15-11(14-8)9-7-18-6-5-16(9)2/h9H,3-7H2,1-2H3,(H,14,15,17).
What are the key properties of 5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one?
5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one has a molecular weight of 332.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136736243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).