5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine

C18H13FN6O3 — CID 175906840

IUPAC5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1-c1cnc(N)nc1-n1ncc2ccccc21
InChIInChI=1S/C18H13FN6O3/c1-28-16-7-13(19)15(25(26)27)6-11(16)12-9-21-18(20)23-17(12)24-14-5-3-2-4-10(14)8-22-24/h2-9H,1H3,(H2,20,21,23)
InChIKeyRSEOUCYJICLWJK-UHFFFAOYSA-N
MW380.34 g/mol
LogP3.12
Rot. Bonds4

About 5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine

5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine (PubChem CID 175906840) has the molecular formula C18H13FN6O3 and a molecular weight of 380.34 g/mol. Its IUPAC name is 5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine
PubChem CID175906840
Molecular FormulaC18H13FN6O3
Molecular Weight380.34 g/mol
Exact Mass380.10
IUPAC Name5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1-c1cnc(N)nc1-n1ncc2ccccc21
InChIInChI=1S/C18H13FN6O3/c1-28-16-7-13(19)15(25(26)27)6-11(16)12-9-21-18(20)23-17(12)24-14-5-3-2-4-10(14)8-22-24/h2-9H,1H3,(H2,20,21,23)
InChIKeyRSEOUCYJICLWJK-UHFFFAOYSA-N
XLogP3.12
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
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 5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine?
The IUPAC name of 5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine (CID 175906840) is 5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine.
What is the SMILES notation for 5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine?
The canonical SMILES for 5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine is COc1cc(F)c([N+](=O)[O-])cc1-c1cnc(N)nc1-n1ncc2ccccc21.
What is the InChIKey of 5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine?
The InChIKey is RSEOUCYJICLWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O3/c1-28-16-7-13(19)15(25(26)27)6-11(16)12-9-21-18(20)23-17(12)24-14-5-3-2-4-10(14)8-22-24/h2-9H,1H3,(H2,20,21,23).
What are the key properties of 5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine?
5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine has a molecular weight of 380.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-methoxy-5-nitrophenyl)-4-indazol-1-ylpyrimidin-2-amine is sourced from PubChem (CID 175906840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).