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

C18H18ClFN4O — CID 44532552

IUPAC5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride
SMILESCc1ccc(Nc2ccnc(Nc3ccc(C)c(F)c3)n2)cc1O.Cl
InChIInChI=1S/C18H17FN4O.ClH/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);1H
InChIKeyJOOJFIFQFTZNPQ-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.85
Rot. Bonds4

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

5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride (PubChem CID 44532552) has the molecular formula C18H18ClFN4O and a molecular weight of 360.82 g/mol. Its IUPAC name is 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride.

Molecular Properties

Compound Name5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride
PubChem CID44532552
Molecular FormulaC18H18ClFN4O
Molecular Weight360.82 g/mol
Exact Mass360.12
IUPAC Name5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride
SMILESCc1ccc(Nc2ccnc(Nc3ccc(C)c(F)c3)n2)cc1O.Cl
InChIInChI=1S/C18H17FN4O.ClH/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);1H
InChIKeyJOOJFIFQFTZNPQ-UHFFFAOYSA-N
XLogP4.85
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.85
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;hydrochloride?
The IUPAC name of 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride (CID 44532552) is 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride.
What is the SMILES notation for 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride?
The canonical SMILES for 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride is Cc1ccc(Nc2ccnc(Nc3ccc(C)c(F)c3)n2)cc1O.Cl.
What is the InChIKey of 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride?
The InChIKey is JOOJFIFQFTZNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O.ClH/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);1H.
What are the key properties of 5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride?
5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride has a molecular weight of 360.82 g/mol, XLogP of 4.85, 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;hydrochloride is sourced from PubChem (CID 44532552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).