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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Related Compounds

3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 57392873
2-N,4-N-bis(3,4-dimethylphenyl)pyrimidine-2,4-diamine;hydrochloride
CID 71671107
4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112903406
N-(3-fluoro-4-methylphenyl)-4-methylpyridin-2-amine
CID 53414490
4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112906391
2-[[2-(3,4-difluoroanilino)pyrimidin-4-yl]amino]ethanol
CID 134158221
2-N-(2-chloro-4,6-dimethylphenyl)-4-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112904250
4-N-(4-chloro-3-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80802835
4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 112903833
4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
CID 143391612
4-N-(3,4-dichlorophenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112902002
4-N-(3-chloro-4-methylphenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904069

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).