2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine

C12H16FN7 — CID 135105424

IUPAC2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nc(NCc2nnc3n2CCC3)ncc1F
InChIInChI=1S/C12H16FN7/c1-19(2)11-8(13)6-14-12(16-11)15-7-10-18-17-9-4-3-5-20(9)10/h6H,3-5,7H2,1-2H3,(H,14,15,16)
InChIKeyUHWWLXFKTXNRJL-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.83
Rot. Bonds4

About 2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine

2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine (PubChem CID 135105424) has the molecular formula C12H16FN7 and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
PubChem CID135105424
Molecular FormulaC12H16FN7
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nc(NCc2nnc3n2CCC3)ncc1F
InChIInChI=1S/C12H16FN7/c1-19(2)11-8(13)6-14-12(16-11)15-7-10-18-17-9-4-3-5-20(9)10/h6H,3-5,7H2,1-2H3,(H,14,15,16)
InChIKeyUHWWLXFKTXNRJL-UHFFFAOYSA-N
XLogP0.83
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine (CID 135105424) is 2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine is CN(C)c1nc(NCc2nnc3n2CCC3)ncc1F.
What is the InChIKey of 2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is UHWWLXFKTXNRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN7/c1-19(2)11-8(13)6-14-12(16-11)15-7-10-18-17-9-4-3-5-20(9)10/h6H,3-5,7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 277.31 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 135105424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).