N-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride

C12H20FN5 — CID 147655282

IUPACN-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride
SMILESC/C(F)=N\c1c(N)ncnc1NC[C@@H](C)C(C)C
InChIInChI=1S/C12H20FN5/c1-7(2)8(3)5-15-12-10(18-9(4)13)11(14)16-6-17-12/h6-8H,5H2,1-4H3,(H3,14,15,16,17)/b18-9+/t8-/m1/s1
InChIKeyGKHBNXXJFDFOGA-MBQKDTGSSA-N
MW253.32 g/mol
LogP2.78
Rot. Bonds5

About N-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride

N-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride (PubChem CID 147655282) has the molecular formula C12H20FN5 and a molecular weight of 253.32 g/mol. Its IUPAC name is N-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride.

Molecular Properties

Compound NameN-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride
PubChem CID147655282
Molecular FormulaC12H20FN5
Molecular Weight253.32 g/mol
Exact Mass253.17
IUPAC NameN-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride
SMILESC/C(F)=N\c1c(N)ncnc1NC[C@@H](C)C(C)C
InChIInChI=1S/C12H20FN5/c1-7(2)8(3)5-15-12-10(18-9(4)13)11(14)16-6-17-12/h6-8H,5H2,1-4H3,(H3,14,15,16,17)/b18-9+/t8-/m1/s1
InChIKeyGKHBNXXJFDFOGA-MBQKDTGSSA-N
XLogP2.78
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride?
The IUPAC name of N-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride (CID 147655282) is N-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride.
What is the SMILES notation for N-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride?
The canonical SMILES for N-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride is C/C(F)=N\c1c(N)ncnc1NC[C@@H](C)C(C)C.
What is the InChIKey of N-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride?
The InChIKey is GKHBNXXJFDFOGA-MBQKDTGSSA-N. The full InChI is InChI=1S/C12H20FN5/c1-7(2)8(3)5-15-12-10(18-9(4)13)11(14)16-6-17-12/h6-8H,5H2,1-4H3,(H3,14,15,16,17)/b18-9+/t8-/m1/s1.
What are the key properties of N-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride?
N-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride has a molecular weight of 253.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-[[(2S)-2,3-dimethylbutyl]amino]pyrimidin-5-yl]ethanimidoyl fluoride is sourced from PubChem (CID 147655282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).