5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol

C18H17FN4O — CID 44532553

IUPAC5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
SMILESCc1ccc(Nc2ccnc(Nc3ccc(C)c(F)c3)n2)cc1O
InChIInChI=1S/C18H17FN4O/c1-11-3-5-13(9-15(11)19)22-18-20-8-7-17(23-18)21-14-6-4-12(2)16(24)10-14/h3-10,24H,1-2H3,(H2,20,21,22,23)
InChIKeyRNVJNJBBHXKQAR-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.43
Rot. Bonds4

About 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol

5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol (PubChem CID 44532553) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol.

Molecular Properties

Compound Name5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
PubChem CID44532553
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
SMILESCc1ccc(Nc2ccnc(Nc3ccc(C)c(F)c3)n2)cc1O
InChIInChI=1S/C18H17FN4O/c1-11-3-5-13(9-15(11)19)22-18-20-8-7-17(23-18)21-14-6-4-12(2)16(24)10-14/h3-10,24H,1-2H3,(H2,20,21,22,23)
InChIKeyRNVJNJBBHXKQAR-UHFFFAOYSA-N
XLogP4.43
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
The IUPAC name of 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol (CID 44532553) is 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol.
What is the SMILES notation for 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
The canonical SMILES for 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol is Cc1ccc(Nc2ccnc(Nc3ccc(C)c(F)c3)n2)cc1O.
What is the InChIKey of 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
The InChIKey is RNVJNJBBHXKQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-11-3-5-13(9-15(11)19)22-18-20-8-7-17(23-18)21-14-6-4-12(2)16(24)10-14/h3-10,24H,1-2H3,(H2,20,21,22,23).
What are the key properties of 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol has a molecular weight of 324.36 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol is sourced from PubChem (CID 44532553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).