6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine

C13H15N7 — CID 19135548

IUPAC6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine
SMILESCCCNc1ncnc(-n2nnc3ccccc32)c1N
InChIInChI=1S/C13H15N7/c1-2-7-15-12-11(14)13(17-8-16-12)20-10-6-4-3-5-9(10)18-19-20/h3-6,8H,2,7,14H2,1H3,(H,15,16,17)
InChIKeyGDTCOOXTTQAZTM-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.61
Rot. Bonds4

About 6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine

6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine (PubChem CID 19135548) has the molecular formula C13H15N7 and a molecular weight of 269.31 g/mol. Its IUPAC name is 6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine
PubChem CID19135548
Molecular FormulaC13H15N7
Molecular Weight269.31 g/mol
Exact Mass269.14
IUPAC Name6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine
SMILESCCCNc1ncnc(-n2nnc3ccccc32)c1N
InChIInChI=1S/C13H15N7/c1-2-7-15-12-11(14)13(17-8-16-12)20-10-6-4-3-5-9(10)18-19-20/h3-6,8H,2,7,14H2,1H3,(H,15,16,17)
InChIKeyGDTCOOXTTQAZTM-UHFFFAOYSA-N
XLogP1.61
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine?
The IUPAC name of 6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine (CID 19135548) is 6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine?
The canonical SMILES for 6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine is CCCNc1ncnc(-n2nnc3ccccc32)c1N.
What is the InChIKey of 6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine?
The InChIKey is GDTCOOXTTQAZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7/c1-2-7-15-12-11(14)13(17-8-16-12)20-10-6-4-3-5-9(10)18-19-20/h3-6,8H,2,7,14H2,1H3,(H,15,16,17).
What are the key properties of 6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine?
6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine has a molecular weight of 269.31 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine is sourced from PubChem (CID 19135548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).