3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine

C12H21N3S — CID 62578838

IUPAC3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine
SMILESCC(C)CCNCC(C)Sc1ncccn1
InChIInChI=1S/C12H21N3S/c1-10(2)5-8-13-9-11(3)16-12-14-6-4-7-15-12/h4,6-7,10-11,13H,5,8-9H2,1-3H3
InChIKeyWYDVIVMOZLRYRI-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.59
Rot. Bonds7

About 3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine

3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine (PubChem CID 62578838) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine
PubChem CID62578838
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine
SMILESCC(C)CCNCC(C)Sc1ncccn1
InChIInChI=1S/C12H21N3S/c1-10(2)5-8-13-9-11(3)16-12-14-6-4-7-15-12/h4,6-7,10-11,13H,5,8-9H2,1-3H3
InChIKeyWYDVIVMOZLRYRI-UHFFFAOYSA-N
XLogP2.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobutan-2-ylsulfanyl)pyrimidine
CID 66137206
N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine
CID 62583354
3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine
CID 107782618
N-(2-methoxyethyl)-2-(5-methylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 62581397
N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine
CID 62582786
N-[2-(2-ethylimidazol-1-yl)propyl]-3-methylbutan-1-amine
CID 62566090
3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine
CID 62874777
N-(2-butan-2-ylsulfanylpropyl)-3-methylbutan-1-amine
CID 62576316
4-pyrimidin-2-ylsulfanylpentan-2-one
CID 64725871
N-(3-ethoxypropyl)-2-(5-methylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 62581950
2-methyl-N-[2-(1,3-thiazol-2-ylsulfanyl)propyl]propan-1-amine
CID 62580662
N-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 55092498

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine?
The IUPAC name of 3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine (CID 62578838) is 3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine?
The canonical SMILES for 3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine is CC(C)CCNCC(C)Sc1ncccn1.
What is the InChIKey of 3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine?
The InChIKey is WYDVIVMOZLRYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-10(2)5-8-13-9-11(3)16-12-14-6-4-7-15-12/h4,6-7,10-11,13H,5,8-9H2,1-3H3.
What are the key properties of 3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine?
3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine has a molecular weight of 239.39 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine is sourced from PubChem (CID 62578838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).