4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

C19H17FN4O5 — CID 162658576

IUPAC4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3ccc([N+](=O)[O-])cc3F)n2)cc(OC)c1OC
InChIInChI=1S/C19H17FN4O5/c1-27-16-8-11(9-17(28-2)18(16)29-3)22-19-21-7-6-15(23-19)13-5-4-12(24(25)26)10-14(13)20/h4-10H,1-3H3,(H,21,22,23)
InChIKeyRJNRBOVADXXFPO-UHFFFAOYSA-N
MW400.37 g/mol
LogP3.96
Rot. Bonds7

About 4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (PubChem CID 162658576) has the molecular formula C19H17FN4O5 and a molecular weight of 400.37 g/mol. Its IUPAC name is 4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
PubChem CID162658576
Molecular FormulaC19H17FN4O5
Molecular Weight400.37 g/mol
Exact Mass400.12
IUPAC Name4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3ccc([N+](=O)[O-])cc3F)n2)cc(OC)c1OC
InChIInChI=1S/C19H17FN4O5/c1-27-16-8-11(9-17(28-2)18(16)29-3)22-19-21-7-6-15(23-19)13-5-4-12(24(25)26)10-14(13)20/h4-10H,1-3H3,(H,21,22,23)
InChIKeyRJNRBOVADXXFPO-UHFFFAOYSA-N
XLogP3.96
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 53.96
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 4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (CID 162658576) is 4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is COc1cc(Nc2nccc(-c3ccc([N+](=O)[O-])cc3F)n2)cc(OC)c1OC.
What is the InChIKey of 4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The InChIKey is RJNRBOVADXXFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O5/c1-27-16-8-11(9-17(28-2)18(16)29-3)22-19-21-7-6-15(23-19)13-5-4-12(24(25)26)10-14(13)20/h4-10H,1-3H3,(H,21,22,23).
What are the key properties of 4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine has a molecular weight of 400.37 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 162658576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).