N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine

C13H20N4S — CID 115639318

IUPACN-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1cnc2cc(C)nn2c1
InChIInChI=1S/C13H20N4S/c1-11-7-13-15-9-12(10-17(13)16-11)8-14-5-3-4-6-18-2/h7,9-10,14H,3-6,8H2,1-2H3
InChIKeyIMNGSQDAHPRKKI-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.27
Rot. Bonds7

About N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine

N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115639318) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID115639318
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC NameN-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1cnc2cc(C)nn2c1
InChIInChI=1S/C13H20N4S/c1-11-7-13-15-9-12(10-17(13)16-11)8-14-5-3-4-6-18-2/h7,9-10,14H,3-6,8H2,1-2H3
InChIKeyIMNGSQDAHPRKKI-UHFFFAOYSA-N
XLogP2.27
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.27
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine (CID 115639318) is N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine is CSCCCCNCc1cnc2cc(C)nn2c1.
What is the InChIKey of N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is IMNGSQDAHPRKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-11-7-13-15-9-12(10-17(13)16-11)8-14-5-3-4-6-18-2/h7,9-10,14H,3-6,8H2,1-2H3.
What are the key properties of N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 264.40 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115639318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).