2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol

C16H12ClFN4O — CID 142680353

IUPAC2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol
SMILESNc1nccc(-c2cc(Nc3ccc(Cl)cc3F)ccc2O)n1
InChIInChI=1S/C16H12ClFN4O/c17-9-1-3-14(12(18)7-9)21-10-2-4-15(23)11(8-10)13-5-6-20-16(19)22-13/h1-8,21,23H,(H2,19,20,22)
InChIKeyQJPGDQTVDGLYSS-UHFFFAOYSA-N
MW330.75 g/mol
LogP3.97
Rot. Bonds3

About 2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol

2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol (PubChem CID 142680353) has the molecular formula C16H12ClFN4O and a molecular weight of 330.75 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol.

Molecular Properties

Compound Name2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol
PubChem CID142680353
Molecular FormulaC16H12ClFN4O
Molecular Weight330.75 g/mol
Exact Mass330.07
IUPAC Name2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol
SMILESNc1nccc(-c2cc(Nc3ccc(Cl)cc3F)ccc2O)n1
InChIInChI=1S/C16H12ClFN4O/c17-9-1-3-14(12(18)7-9)21-10-2-4-15(23)11(8-10)13-5-6-20-16(19)22-13/h1-8,21,23H,(H2,19,20,22)
InChIKeyQJPGDQTVDGLYSS-UHFFFAOYSA-N
XLogP3.97
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminopyrimidin-4-yl)-4-chlorophenol
CID 135905112
4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol
CID 164863272
2-(2-aminopyrimidin-4-yl)-4-(3-fluoro-4-methylanilino)phenol
CID 142680327
2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol
CID 142680330
4-chloro-2-(2-chloropyrimidin-4-yl)phenol
CID 135743684
2-(2-aminopyrimidin-4-yl)-4-(4-hydroxyphenyl)phenol
CID 135482277
2-[2-amino-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol
CID 142680334
4-(2,4-dichlorophenyl)pyrimidin-2-amine
CID 4773592
4-(2-fluoro-4-methylanilino)-2-[2-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]phenol
CID 142680289
4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
CID 80755292
3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine
CID 61469504
1-N-(2-chloro-4-pyridinyl)-2-fluorobenzene-1,4-diamine
CID 134408936

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol?
The IUPAC name of 2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol (CID 142680353) is 2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol.
What is the SMILES notation for 2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol?
The canonical SMILES for 2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol is Nc1nccc(-c2cc(Nc3ccc(Cl)cc3F)ccc2O)n1.
What is the InChIKey of 2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol?
The InChIKey is QJPGDQTVDGLYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O/c17-9-1-3-14(12(18)7-9)21-10-2-4-15(23)11(8-10)13-5-6-20-16(19)22-13/h1-8,21,23H,(H2,19,20,22).
What are the key properties of 2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol?
2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol has a molecular weight of 330.75 g/mol, XLogP of 3.97, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-4-yl)-4-(4-chloro-2-fluoroanilino)phenol is sourced from PubChem (CID 142680353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).