5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine

C17H14FN5O2 — CID 11405037

IUPAC5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(NCc3ccc(F)cc3)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C17H14FN5O2/c18-14-4-1-11(2-5-14)8-20-15-6-3-12(7-16(15)23(24)25)13-9-21-17(19)22-10-13/h1-7,9-10,20H,8H2,(H2,19,21,22)
InChIKeyVPNIUCKDUXSYHY-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.39
Rot. Bonds5

About 5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine

5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine (PubChem CID 11405037) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine
PubChem CID11405037
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Name5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(NCc3ccc(F)cc3)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C17H14FN5O2/c18-14-4-1-11(2-5-14)8-20-15-6-3-12(7-16(15)23(24)25)13-9-21-17(19)22-10-13/h1-7,9-10,20H,8H2,(H2,19,21,22)
InChIKeyVPNIUCKDUXSYHY-UHFFFAOYSA-N
XLogP3.39
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine (CID 11405037) is 5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(NCc3ccc(F)cc3)c([N+](=O)[O-])c2)cn1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine?
The InChIKey is VPNIUCKDUXSYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c18-14-4-1-11(2-5-14)8-20-15-6-3-12(7-16(15)23(24)25)13-9-21-17(19)22-10-13/h1-7,9-10,20H,8H2,(H2,19,21,22).
What are the key properties of 5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine?
5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine has a molecular weight of 339.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine is sourced from PubChem (CID 11405037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).