2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol

C23H20FN5O — CID 142680330

IUPAC2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol
SMILESCc1ccc(Nc2ccc(O)c(-c3cc(Nc4ccccc4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C23H20FN5O/c1-14-7-9-19(18(24)11-14)26-16-8-10-21(30)17(12-16)20-13-22(29-23(25)28-20)27-15-5-3-2-4-6-15/h2-13,26,30H,1H3,(H3,25,27,28,29)
InChIKeyGIECOXFWBPDJOF-UHFFFAOYSA-N
MW401.45 g/mol
LogP5.37
Rot. Bonds5

About 2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol

2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol (PubChem CID 142680330) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol.

Molecular Properties

Compound Name2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol
PubChem CID142680330
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol
SMILESCc1ccc(Nc2ccc(O)c(-c3cc(Nc4ccccc4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C23H20FN5O/c1-14-7-9-19(18(24)11-14)26-16-8-10-21(30)17(12-16)20-13-22(29-23(25)28-20)27-15-5-3-2-4-6-15/h2-13,26,30H,1H3,(H3,25,27,28,29)
InChIKeyGIECOXFWBPDJOF-UHFFFAOYSA-N
XLogP5.37
TPSA96.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.37
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-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol
CID 142680334
2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol
CID 142680292
2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol
CID 142680353
6-(2,5-dichlorophenyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 11313962
2-(2-aminopyrimidin-4-yl)-4-(3-fluoro-4-methylanilino)phenol
CID 142680327
4-(2-fluoro-4-methylanilino)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]phenol
CID 142680289
4-N-(3-fluoro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112726031
6-N-(2-fluoro-4-methylphenyl)pyridine-2,6-diamine
CID 80646846
2-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]phenyl]propane-1,3-diol
CID 42606407
4-N-[4-[(2-amino-3-prop-1-en-2-yl-4-pyridinyl)amino]-3-fluorophenyl]-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 143132217
ethane;4-N-(3-fluoro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 143338862
4-(2-fluoro-5-methylphenyl)-6-methylpyrimidin-2-amine
CID 56704999

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol?
The IUPAC name of 2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol (CID 142680330) is 2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol.
What is the SMILES notation for 2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol?
The canonical SMILES for 2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol is Cc1ccc(Nc2ccc(O)c(-c3cc(Nc4ccccc4)nc(N)n3)c2)c(F)c1.
What is the InChIKey of 2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol?
The InChIKey is GIECOXFWBPDJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c1-14-7-9-19(18(24)11-14)26-16-8-10-21(30)17(12-16)20-13-22(29-23(25)28-20)27-15-5-3-2-4-6-15/h2-13,26,30H,1H3,(H3,25,27,28,29).
What are the key properties of 2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol?
2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol has a molecular weight of 401.45 g/mol, XLogP of 5.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol is sourced from PubChem (CID 142680330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).