2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine

C11H15N3S — CID 62581527

IUPAC2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Sc1nccc(C)n1
InChIInChI=1S/C11H15N3S/c1-4-6-12-8-10(3)15-11-13-7-5-9(2)14-11/h1,5,7,10,12H,6,8H2,2-3H3
InChIKeyXHBMAPSFDZNFDT-UHFFFAOYSA-N
MW221.33 g/mol
LogP1.49
Rot. Bonds5

About 2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine

2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine (PubChem CID 62581527) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine
PubChem CID62581527
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Sc1nccc(C)n1
InChIInChI=1S/C11H15N3S/c1-4-6-12-8-10(3)15-11-13-7-5-9(2)14-11/h1,5,7,10,12H,6,8H2,2-3H3
InChIKeyXHBMAPSFDZNFDT-UHFFFAOYSA-N
XLogP1.49
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine (CID 62581527) is 2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine is C#CCNCC(C)Sc1nccc(C)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine?
The InChIKey is XHBMAPSFDZNFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-4-6-12-8-10(3)15-11-13-7-5-9(2)14-11/h1,5,7,10,12H,6,8H2,2-3H3.
What are the key properties of 2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine?
2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine has a molecular weight of 221.33 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine is sourced from PubChem (CID 62581527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).