N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine

C16H11FN4O2 — CID 11673977

IUPACN-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(-c2ccnc(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C16H11FN4O2/c17-12-4-6-13(7-5-12)19-16-18-9-8-15(20-16)11-2-1-3-14(10-11)21(22)23/h1-10H,(H,18,19,20)
InChIKeyRVKFEEDKMWCQJD-UHFFFAOYSA-N
MW310.29 g/mol
LogP3.93
Rot. Bonds4

About N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine

N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine (PubChem CID 11673977) has the molecular formula C16H11FN4O2 and a molecular weight of 310.29 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine
PubChem CID11673977
Molecular FormulaC16H11FN4O2
Molecular Weight310.29 g/mol
Exact Mass310.09
IUPAC NameN-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(-c2ccnc(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C16H11FN4O2/c17-12-4-6-13(7-5-12)19-16-18-9-8-15(20-16)11-2-1-3-14(10-11)21(22)23/h1-10H,(H,18,19,20)
InChIKeyRVKFEEDKMWCQJD-UHFFFAOYSA-N
XLogP3.93
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine (CID 11673977) is N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine is O=[N+]([O-])c1cccc(-c2ccnc(Nc3ccc(F)cc3)n2)c1.
What is the InChIKey of N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine?
The InChIKey is RVKFEEDKMWCQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O2/c17-12-4-6-13(7-5-12)19-16-18-9-8-15(20-16)11-2-1-3-14(10-11)21(22)23/h1-10H,(H,18,19,20).
What are the key properties of N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine?
N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine has a molecular weight of 310.29 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 11673977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).