1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine

C13H18N6 — CID 62748591

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
SMILESCc1nccc(CNC(C)c2nnc3n2CCC3)n1
InChIInChI=1S/C13H18N6/c1-9(13-18-17-12-4-3-7-19(12)13)15-8-11-5-6-14-10(2)16-11/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyRMNBUQXIFYFALN-UHFFFAOYSA-N
MW258.33 g/mol
LogP1.17
Rot. Bonds4

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine (PubChem CID 62748591) has the molecular formula C13H18N6 and a molecular weight of 258.33 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
PubChem CID62748591
Molecular FormulaC13H18N6
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
SMILESCc1nccc(CNC(C)c2nnc3n2CCC3)n1
InChIInChI=1S/C13H18N6/c1-9(13-18-17-12-4-3-7-19(12)13)15-8-11-5-6-14-10(2)16-11/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyRMNBUQXIFYFALN-UHFFFAOYSA-N
XLogP1.17
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine (CID 62748591) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine is Cc1nccc(CNC(C)c2nnc3n2CCC3)n1.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine?
The InChIKey is RMNBUQXIFYFALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6/c1-9(13-18-17-12-4-3-7-19(12)13)15-8-11-5-6-14-10(2)16-11/h5-6,9,15H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine has a molecular weight of 258.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine is sourced from PubChem (CID 62748591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).