5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C14H10BrFN6O3 — CID 163281533

IUPAC5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2ncc(Br)c(Oc3cc([N+](=O)[O-])ccc3F)n2)cn1
InChIInChI=1S/C14H10BrFN6O3/c1-21-7-8(5-18-21)19-14-17-6-10(15)13(20-14)25-12-4-9(22(23)24)2-3-11(12)16/h2-7H,1H3,(H,17,19,20)
InChIKeyUTPVURVGJPORFY-UHFFFAOYSA-N
MW409.18 g/mol
LogP3.56
Rot. Bonds5

About 5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 163281533) has the molecular formula C14H10BrFN6O3 and a molecular weight of 409.18 g/mol. Its IUPAC name is 5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID163281533
Molecular FormulaC14H10BrFN6O3
Molecular Weight409.18 g/mol
Exact Mass408.00
IUPAC Name5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2ncc(Br)c(Oc3cc([N+](=O)[O-])ccc3F)n2)cn1
InChIInChI=1S/C14H10BrFN6O3/c1-21-7-8(5-18-21)19-14-17-6-10(15)13(20-14)25-12-4-9(22(23)24)2-3-11(12)16/h2-7H,1H3,(H,17,19,20)
InChIKeyUTPVURVGJPORFY-UHFFFAOYSA-N
XLogP3.56
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.18
LogP ≤ 53.56
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-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 163281533) is 5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cn1cc(Nc2ncc(Br)c(Oc3cc([N+](=O)[O-])ccc3F)n2)cn1.
What is the InChIKey of 5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is UTPVURVGJPORFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN6O3/c1-21-7-8(5-18-21)19-14-17-6-10(15)13(20-14)25-12-4-9(22(23)24)2-3-11(12)16/h2-7H,1H3,(H,17,19,20).
What are the key properties of 5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 409.18 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 163281533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).