5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine

C19H16F2N4O — CID 118312671

IUPAC5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine
SMILESCc1ccccc1/C=N/Nc1nc(OCc2ccc(F)cc2)ncc1F
InChIInChI=1S/C19H16F2N4O/c1-13-4-2-3-5-15(13)10-23-25-18-17(21)11-22-19(24-18)26-12-14-6-8-16(20)9-7-14/h2-11H,12H2,1H3,(H,22,24,25)/b23-10+
InChIKeyPHBHQKFNDMTLGI-AUEPDCJTSA-N
MW354.36 g/mol
LogP4.09
Rot. Bonds6

About 5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine

5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine (PubChem CID 118312671) has the molecular formula C19H16F2N4O and a molecular weight of 354.36 g/mol. Its IUPAC name is 5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine
PubChem CID118312671
Molecular FormulaC19H16F2N4O
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Name5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine
SMILESCc1ccccc1/C=N/Nc1nc(OCc2ccc(F)cc2)ncc1F
InChIInChI=1S/C19H16F2N4O/c1-13-4-2-3-5-15(13)10-23-25-18-17(21)11-22-19(24-18)26-12-14-6-8-16(20)9-7-14/h2-11H,12H2,1H3,(H,22,24,25)/b23-10+
InChIKeyPHBHQKFNDMTLGI-AUEPDCJTSA-N
XLogP4.09
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine (CID 118312671) is 5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine is Cc1ccccc1/C=N/Nc1nc(OCc2ccc(F)cc2)ncc1F.
What is the InChIKey of 5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine?
The InChIKey is PHBHQKFNDMTLGI-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H16F2N4O/c1-13-4-2-3-5-15(13)10-23-25-18-17(21)11-22-19(24-18)26-12-14-6-8-16(20)9-7-14/h2-11H,12H2,1H3,(H,22,24,25)/b23-10+.
What are the key properties of 5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine?
5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine has a molecular weight of 354.36 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[(E)-(2-methylphenyl)methylideneamino]pyrimidin-4-amine is sourced from PubChem (CID 118312671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).