2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol

C12H13FN6O3 — CID 3301535

IUPAC2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESNc1nc(Nc2cccc(F)c2)nc(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C12H13FN6O3/c13-7-2-1-3-8(6-7)16-12-17-10(14)9(19(21)22)11(18-12)15-4-5-20/h1-3,6,20H,4-5H2,(H4,14,15,16,17,18)
InChIKeyOLZQPKFBLUSUMM-UHFFFAOYSA-N
MW308.27 g/mol
LogP1.25
Rot. Bonds6

About 2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol

2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 3301535) has the molecular formula C12H13FN6O3 and a molecular weight of 308.27 g/mol. Its IUPAC name is 2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID3301535
Molecular FormulaC12H13FN6O3
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Name2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
SMILESNc1nc(Nc2cccc(F)c2)nc(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C12H13FN6O3/c13-7-2-1-3-8(6-7)16-12-17-10(14)9(19(21)22)11(18-12)15-4-5-20/h1-3,6,20H,4-5H2,(H4,14,15,16,17,18)
InChIKeyOLZQPKFBLUSUMM-UHFFFAOYSA-N
XLogP1.25
TPSA139.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol (CID 3301535) is 2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol is Nc1nc(Nc2cccc(F)c2)nc(NCCO)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is OLZQPKFBLUSUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN6O3/c13-7-2-1-3-8(6-7)16-12-17-10(14)9(19(21)22)11(18-12)15-4-5-20/h1-3,6,20H,4-5H2,(H4,14,15,16,17,18).
What are the key properties of 2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol?
2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 308.27 g/mol, XLogP of 1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 3301535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).