[2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine

C12H12N6 — CID 83189865

IUPAC[2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine
SMILESCc1nc(-n2nnc3ccccc32)ncc1CN
InChIInChI=1S/C12H12N6/c1-8-9(6-13)7-14-12(15-8)18-11-5-3-2-4-10(11)16-17-18/h2-5,7H,6,13H2,1H3
InChIKeyBOWYCWHKSKIVKM-UHFFFAOYSA-N
MW240.27 g/mol
LogP0.98
Rot. Bonds2

About [2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine

[2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine (PubChem CID 83189865) has the molecular formula C12H12N6 and a molecular weight of 240.27 g/mol. Its IUPAC name is [2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine.

Molecular Properties

Compound Name[2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine
PubChem CID83189865
Molecular FormulaC12H12N6
Molecular Weight240.27 g/mol
Exact Mass240.11
IUPAC Name[2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine
SMILESCc1nc(-n2nnc3ccccc32)ncc1CN
InChIInChI=1S/C12H12N6/c1-8-9(6-13)7-14-12(15-8)18-11-5-3-2-4-10(11)16-17-18/h2-5,7H,6,13H2,1H3
InChIKeyBOWYCWHKSKIVKM-UHFFFAOYSA-N
XLogP0.98
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine?
The IUPAC name of [2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine (CID 83189865) is [2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine.
What is the SMILES notation for [2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine?
The canonical SMILES for [2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine is Cc1nc(-n2nnc3ccccc32)ncc1CN.
What is the InChIKey of [2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine?
The InChIKey is BOWYCWHKSKIVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6/c1-8-9(6-13)7-14-12(15-8)18-11-5-3-2-4-10(11)16-17-18/h2-5,7H,6,13H2,1H3.
What are the key properties of [2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine?
[2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine has a molecular weight of 240.27 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-1-yl)-4-methylpyrimidin-5-yl]methanamine is sourced from PubChem (CID 83189865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).