2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol

C20H19F2N3O — CID 122186120

IUPAC2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
SMILESCc1ccc(-c2nc(NC(C)C)ncc2-c2cc(F)c(O)c(F)c2)cc1
InChIInChI=1S/C20H19F2N3O/c1-11(2)24-20-23-10-15(14-8-16(21)19(26)17(22)9-14)18(25-20)13-6-4-12(3)5-7-13/h4-11,26H,1-3H3,(H,23,24,25)
InChIKeyOEOITLSQKKJYKY-UHFFFAOYSA-N
MW355.39 g/mol
LogP4.92
Rot. Bonds4

About 2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol

2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol (PubChem CID 122186120) has the molecular formula C20H19F2N3O and a molecular weight of 355.39 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
PubChem CID122186120
Molecular FormulaC20H19F2N3O
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
SMILESCc1ccc(-c2nc(NC(C)C)ncc2-c2cc(F)c(O)c(F)c2)cc1
InChIInChI=1S/C20H19F2N3O/c1-11(2)24-20-23-10-15(14-8-16(21)19(26)17(22)9-14)18(25-20)13-6-4-12(3)5-7-13/h4-11,26H,1-3H3,(H,23,24,25)
InChIKeyOEOITLSQKKJYKY-UHFFFAOYSA-N
XLogP4.92
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol?
The IUPAC name of 2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol (CID 122186120) is 2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol?
The canonical SMILES for 2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol is Cc1ccc(-c2nc(NC(C)C)ncc2-c2cc(F)c(O)c(F)c2)cc1.
What is the InChIKey of 2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol?
The InChIKey is OEOITLSQKKJYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O/c1-11(2)24-20-23-10-15(14-8-16(21)19(26)17(22)9-14)18(25-20)13-6-4-12(3)5-7-13/h4-11,26H,1-3H3,(H,23,24,25).
What are the key properties of 2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol?
2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol has a molecular weight of 355.39 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-(4-methylphenyl)-2-(propan-2-ylamino)pyrimidin-5-yl]phenol is sourced from PubChem (CID 122186120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).