6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine

C21H17FN6O — CID 165391582

IUPAC6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine
SMILESCc1ccnc(Oc2ccc(-c3c(N)ncnc3-c3ccc(N)cc3)cc2F)n1
InChIInChI=1S/C21H17FN6O/c1-12-8-9-25-21(28-12)29-17-7-4-14(10-16(17)22)18-19(26-11-27-20(18)24)13-2-5-15(23)6-3-13/h2-11H,23H2,1H3,(H2,24,26,27)
InChIKeyJFVGSUBNTHMDSB-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.00
Rot. Bonds4

About 6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine

6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine (PubChem CID 165391582) has the molecular formula C21H17FN6O and a molecular weight of 388.41 g/mol. Its IUPAC name is 6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine
PubChem CID165391582
Molecular FormulaC21H17FN6O
Molecular Weight388.41 g/mol
Exact Mass388.14
IUPAC Name6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine
SMILESCc1ccnc(Oc2ccc(-c3c(N)ncnc3-c3ccc(N)cc3)cc2F)n1
InChIInChI=1S/C21H17FN6O/c1-12-8-9-25-21(28-12)29-17-7-4-14(10-16(17)22)18-19(26-11-27-20(18)24)13-2-5-15(23)6-3-13/h2-11H,23H2,1H3,(H2,24,26,27)
InChIKeyJFVGSUBNTHMDSB-UHFFFAOYSA-N
XLogP4.00
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine?
The IUPAC name of 6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine (CID 165391582) is 6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine is Cc1ccnc(Oc2ccc(-c3c(N)ncnc3-c3ccc(N)cc3)cc2F)n1.
What is the InChIKey of 6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine?
The InChIKey is JFVGSUBNTHMDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O/c1-12-8-9-25-21(28-12)29-17-7-4-14(10-16(17)22)18-19(26-11-27-20(18)24)13-2-5-15(23)6-3-13/h2-11H,23H2,1H3,(H2,24,26,27).
What are the key properties of 6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine?
6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine has a molecular weight of 388.41 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine is sourced from PubChem (CID 165391582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).