N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine

C11H19N3O2S — CID 116633397

IUPACN-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(C(C)S(C)(=O)=O)nc1
InChIInChI=1S/C11H19N3O2S/c1-4-5-12-6-10-7-13-11(14-8-10)9(2)17(3,15)16/h7-9,12H,4-6H2,1-3H3
InChIKeyIECIIRYFHADTLF-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.08
Rot. Bonds6

About N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine

N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine (PubChem CID 116633397) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine
PubChem CID116633397
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(C(C)S(C)(=O)=O)nc1
InChIInChI=1S/C11H19N3O2S/c1-4-5-12-6-10-7-13-11(14-8-10)9(2)17(3,15)16/h7-9,12H,4-6H2,1-3H3
InChIKeyIECIIRYFHADTLF-UHFFFAOYSA-N
XLogP1.08
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 116633398
N-[[2-(2-methylpropyl)pyrimidin-5-yl]methyl]propan-1-amine
CID 62756597
N-[(2-methylpyrimidin-5-yl)methyl]propan-1-amine
CID 60976157
N-[(2-propylpyrimidin-5-yl)methyl]propan-1-amine
CID 62757310
N-[(2-pyrimidin-2-ylpyrimidin-5-yl)methyl]propan-1-amine
CID 62756954
N-[2-(dimethylamino)propyl]-5-(propylaminomethyl)pyridine-2-sulfonamide
CID 106017285
N-methyl-N-propan-2-yl-4-(propylaminomethyl)benzenesulfonamide
CID 54921908
N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide
CID 106082285
2-methylsulfonyl-N-[4-(propylaminomethyl)phenyl]propanamide
CID 106910339
N-[[2-(propylsulfanylmethyl)pyrimidin-5-yl]methyl]propan-1-amine
CID 65129243
2-(1-methylsulfonylethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
CID 136955107
N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 116633346

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine (CID 116633397) is N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine is CCCNCc1cnc(C(C)S(C)(=O)=O)nc1.
What is the InChIKey of N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine?
The InChIKey is IECIIRYFHADTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-4-5-12-6-10-7-13-11(14-8-10)9(2)17(3,15)16/h7-9,12H,4-6H2,1-3H3.
What are the key properties of N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine?
N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine has a molecular weight of 257.36 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-methylsulfonylethyl)pyrimidin-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 116633397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).