2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine

C13H17FN6O — CID 89133457

IUPAC2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine
SMILESCc1nc(CF)nc(NCCCn2ccnc2N=O)c1C
InChIInChI=1S/C13H17FN6O/c1-9-10(2)17-11(8-14)18-12(9)15-4-3-6-20-7-5-16-13(20)19-21/h5,7H,3-4,6,8H2,1-2H3,(H,15,17,18)
InChIKeyVRLCEHWWANEYSZ-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.66
Rot. Bonds7

About 2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine

2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine (PubChem CID 89133457) has the molecular formula C13H17FN6O and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine
PubChem CID89133457
Molecular FormulaC13H17FN6O
Molecular Weight292.32 g/mol
Exact Mass292.14
IUPAC Name2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine
SMILESCc1nc(CF)nc(NCCCn2ccnc2N=O)c1C
InChIInChI=1S/C13H17FN6O/c1-9-10(2)17-11(8-14)18-12(9)15-4-3-6-20-7-5-16-13(20)19-21/h5,7H,3-4,6,8H2,1-2H3,(H,15,17,18)
InChIKeyVRLCEHWWANEYSZ-UHFFFAOYSA-N
XLogP2.66
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine?
The IUPAC name of 2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine (CID 89133457) is 2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine?
The canonical SMILES for 2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine is Cc1nc(CF)nc(NCCCn2ccnc2N=O)c1C.
What is the InChIKey of 2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine?
The InChIKey is VRLCEHWWANEYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN6O/c1-9-10(2)17-11(8-14)18-12(9)15-4-3-6-20-7-5-16-13(20)19-21/h5,7H,3-4,6,8H2,1-2H3,(H,15,17,18).
What are the key properties of 2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine?
2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine has a molecular weight of 292.32 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine is sourced from PubChem (CID 89133457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).