1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine

C13H23N3O2S — CID 115530977

IUPAC1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1ccnc(C)n1
InChIInChI=1S/C13H23N3O2S/c1-4-8-15-12(6-5-10-19(3,17)18)13-7-9-14-11(2)16-13/h7,9,12,15H,4-6,8,10H2,1-3H3
InChIKeyMLFLEYHFUXZUIW-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.65
Rot. Bonds8

About 1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine

1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine (PubChem CID 115530977) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine
PubChem CID115530977
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1ccnc(C)n1
InChIInChI=1S/C13H23N3O2S/c1-4-8-15-12(6-5-10-19(3,17)18)13-7-9-14-11(2)16-13/h7,9,12,15H,4-6,8,10H2,1-3H3
InChIKeyMLFLEYHFUXZUIW-UHFFFAOYSA-N
XLogP1.65
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-(2-methylpyrimidin-4-yl)-4-methylsulfonylbutan-1-amine
CID 113329542
N-ethyl-1-(2-methylpyrimidin-4-yl)-3-methylsulfonylpropan-1-amine
CID 115530771
1-(5-methylpyrazin-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 105113048
1-(2-methylpyrimidin-4-yl)-4-methylsulfonylbutan-1-amine
CID 115530121
N-ethyl-1-(2-methylpyrimidin-4-yl)heptan-1-amine
CID 113329619
4-ethylsulfonyl-N-propyl-1-pyridin-2-ylbutan-1-amine
CID 65095498
4-[2-(2-methylpyrimidin-4-yl)-2-(propylamino)ethyl]pyridin-2-amine
CID 115530998
N-methyl-1-(2-methylpyrimidin-4-yl)nonan-1-amine
CID 115530489
1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820254
1-(2-methylpyrimidin-4-yl)undecylhydrazine
CID 105260655
1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820969
1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 103214795

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine (CID 115530977) is 1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine is CCCNC(CCCS(C)(=O)=O)c1ccnc(C)n1.
What is the InChIKey of 1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine?
The InChIKey is MLFLEYHFUXZUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-8-15-12(6-5-10-19(3,17)18)13-7-9-14-11(2)16-13/h7,9,12,15H,4-6,8,10H2,1-3H3.
What are the key properties of 1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine?
1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine has a molecular weight of 285.41 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrimidin-4-yl)-4-methylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 115530977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).