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

C16H18N4S — CID 62404236

IUPACN-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-phenylsulfanylethanamine
SMILESCc1cc2ncc(CNCCSc3ccccc3)cn2n1
InChIInChI=1S/C16H18N4S/c1-13-9-16-18-11-14(12-20(16)19-13)10-17-7-8-21-15-5-3-2-4-6-15/h2-6,9,11-12,17H,7-8,10H2,1H3
InChIKeyJZEBDXDHXBQLHZ-UHFFFAOYSA-N
MW298.42 g/mol
LogP2.92
Rot. Bonds6

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

N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-phenylsulfanylethanamine (PubChem CID 62404236) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-phenylsulfanylethanamine
PubChem CID62404236
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC NameN-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-phenylsulfanylethanamine
SMILESCc1cc2ncc(CNCCSc3ccccc3)cn2n1
InChIInChI=1S/C16H18N4S/c1-13-9-16-18-11-14(12-20(16)19-13)10-17-7-8-21-15-5-3-2-4-6-15/h2-6,9,11-12,17H,7-8,10H2,1H3
InChIKeyJZEBDXDHXBQLHZ-UHFFFAOYSA-N
XLogP2.92
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.92
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]-2-phenylsulfanylethanamine?
The IUPAC name of N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-phenylsulfanylethanamine (CID 62404236) is N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-phenylsulfanylethanamine.
What is the SMILES notation for N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-phenylsulfanylethanamine?
The canonical SMILES for N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-phenylsulfanylethanamine is Cc1cc2ncc(CNCCSc3ccccc3)cn2n1.
What is the InChIKey of N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-phenylsulfanylethanamine?
The InChIKey is JZEBDXDHXBQLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-13-9-16-18-11-14(12-20(16)19-13)10-17-7-8-21-15-5-3-2-4-6-15/h2-6,9,11-12,17H,7-8,10H2,1H3.
What are the key properties of N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-phenylsulfanylethanamine?
N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2-phenylsulfanylethanamine has a molecular weight of 298.42 g/mol, XLogP of 2.92, 6 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]-2-phenylsulfanylethanamine is sourced from PubChem (CID 62404236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).