2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine

C13H13FN6O — CID 72917980

IUPAC2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nc(NCc2ccc3nonc3c2)ncc1F
InChIInChI=1S/C13H13FN6O/c1-20(2)12-9(14)7-16-13(17-12)15-6-8-3-4-10-11(5-8)19-21-18-10/h3-5,7H,6H2,1-2H3,(H,15,16,17)
InChIKeyQLOCMHSRYZSWRJ-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.83
Rot. Bonds4

About 2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine

2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine (PubChem CID 72917980) has the molecular formula C13H13FN6O and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
PubChem CID72917980
Molecular FormulaC13H13FN6O
Molecular Weight288.29 g/mol
Exact Mass288.11
IUPAC Name2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nc(NCc2ccc3nonc3c2)ncc1F
InChIInChI=1S/C13H13FN6O/c1-20(2)12-9(14)7-16-13(17-12)15-6-8-3-4-10-11(5-8)19-21-18-10/h3-5,7H,6H2,1-2H3,(H,15,16,17)
InChIKeyQLOCMHSRYZSWRJ-UHFFFAOYSA-N
XLogP1.83
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine (CID 72917980) is 2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine is CN(C)c1nc(NCc2ccc3nonc3c2)ncc1F.
What is the InChIKey of 2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is QLOCMHSRYZSWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O/c1-20(2)12-9(14)7-16-13(17-12)15-6-8-3-4-10-11(5-8)19-21-18-10/h3-5,7H,6H2,1-2H3,(H,15,16,17).
What are the key properties of 2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 288.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 72917980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).