2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol

C17H13F2N3O — CID 719249

IUPAC2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(Nc2ccc(F)c(F)c2)nc(-c2ccccc2O)n1
InChIInChI=1S/C17H13F2N3O/c1-10-8-16(21-11-6-7-13(18)14(19)9-11)22-17(20-10)12-4-2-3-5-15(12)23/h2-9,23H,1H3,(H,20,21,22)
InChIKeyOTVFFAMHFLIPFE-UHFFFAOYSA-N
MW313.31 g/mol
LogP4.18
Rot. Bonds3

About 2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol

2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol (PubChem CID 719249) has the molecular formula C17H13F2N3O and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol
PubChem CID719249
Molecular FormulaC17H13F2N3O
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(Nc2ccc(F)c(F)c2)nc(-c2ccccc2O)n1
InChIInChI=1S/C17H13F2N3O/c1-10-8-16(21-11-6-7-13(18)14(19)9-11)22-17(20-10)12-4-2-3-5-15(12)23/h2-9,23H,1H3,(H,20,21,22)
InChIKeyOTVFFAMHFLIPFE-UHFFFAOYSA-N
XLogP4.18
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol (CID 719249) is 2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol is Cc1cc(Nc2ccc(F)c(F)c2)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol?
The InChIKey is OTVFFAMHFLIPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O/c1-10-8-16(21-11-6-7-13(18)14(19)9-11)22-17(20-10)12-4-2-3-5-15(12)23/h2-9,23H,1H3,(H,20,21,22).
What are the key properties of 2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol?
2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol has a molecular weight of 313.31 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]phenol is sourced from PubChem (CID 719249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).