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

C18H17FN4O2 — CID 22060693

IUPAC4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
SMILESCc1cc(Nc2ncc(F)c(Nc3ccc(O)c(C)c3)n2)ccc1O
InChIInChI=1S/C18H17FN4O2/c1-10-7-12(3-5-15(10)24)21-17-14(19)9-20-18(23-17)22-13-4-6-16(25)11(2)8-13/h3-9,24-25H,1-2H3,(H2,20,21,22,23)
InChIKeyXCLJXGFMELEKSL-UHFFFAOYSA-N
MW340.36 g/mol
LogP4.13
Rot. Bonds4

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

4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol (PubChem CID 22060693) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol.

Molecular Properties

Compound Name4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
PubChem CID22060693
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
SMILESCc1cc(Nc2ncc(F)c(Nc3ccc(O)c(C)c3)n2)ccc1O
InChIInChI=1S/C18H17FN4O2/c1-10-7-12(3-5-15(10)24)21-17-14(19)9-20-18(23-17)22-13-4-6-16(25)11(2)8-13/h3-9,24-25H,1-2H3,(H2,20,21,22,23)
InChIKeyXCLJXGFMELEKSL-UHFFFAOYSA-N
XLogP4.13
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880
2-N-(4-amino-3-methylphenyl)-4-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine
CID 142899048
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol
CID 90489150
5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 90489143
2-N,4-N-bis[4-(dimethylamino)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060718
5-fluoro-2-N,4-N-bis(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 1284769
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
4-(4-hydroxy-3-methylanilino)-2-methylphenol
CID 67263150
5-fluoro-2-N,4-N-bis(3-phenylphenyl)pyrimidine-2,4-diamine
CID 66759549

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
The IUPAC name of 4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol (CID 22060693) is 4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol.
What is the SMILES notation for 4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
The canonical SMILES for 4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol is Cc1cc(Nc2ncc(F)c(Nc3ccc(O)c(C)c3)n2)ccc1O.
What is the InChIKey of 4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
The InChIKey is XCLJXGFMELEKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-10-7-12(3-5-15(10)24)21-17-14(19)9-20-18(23-17)22-13-4-6-16(25)11(2)8-13/h3-9,24-25H,1-2H3,(H2,20,21,22,23).
What are the key properties of 4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol has a molecular weight of 340.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol is sourced from PubChem (CID 22060693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).