N-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine

C10H13N3 — CID 130702361

IUPACN-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1cnc(C)nc1
InChIInChI=1S/C10H13N3/c1-3-4-5-11-6-10-7-12-9(2)13-8-10/h7-8,11H,5-6H2,1-2H3
InChIKeyFTQSVDYBNXDZGK-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.90
Rot. Bonds3

About N-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine

N-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine (PubChem CID 130702361) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is N-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine
PubChem CID130702361
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC NameN-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1cnc(C)nc1
InChIInChI=1S/C10H13N3/c1-3-4-5-11-6-10-7-12-9(2)13-8-10/h7-8,11H,5-6H2,1-2H3
InChIKeyFTQSVDYBNXDZGK-UHFFFAOYSA-N
XLogP0.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine?
The IUPAC name of N-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine (CID 130702361) is N-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine.
What is the SMILES notation for N-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine?
The canonical SMILES for N-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine is CC#CCNCc1cnc(C)nc1.
What is the InChIKey of N-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine?
The InChIKey is FTQSVDYBNXDZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-3-4-5-11-6-10-7-12-9(2)13-8-10/h7-8,11H,5-6H2,1-2H3.
What are the key properties of N-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine?
N-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine has a molecular weight of 175.23 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrimidin-5-yl)methyl]but-2-yn-1-amine is sourced from PubChem (CID 130702361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).