3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol

C20H21FN4O — CID 22060546

IUPAC3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol
SMILESCC(C)(C)c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C20H21FN4O/c1-20(2,3)13-6-4-7-14(10-13)24-19-22-12-17(21)18(25-19)23-15-8-5-9-16(26)11-15/h4-12,26H,1-3H3,(H2,22,23,24,25)
InChIKeyKSUDYWMVJGBHHO-UHFFFAOYSA-N
MW352.41 g/mol
LogP5.11
Rot. Bonds4

About 3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol

3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol (PubChem CID 22060546) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol
PubChem CID22060546
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol
SMILESCC(C)(C)c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C20H21FN4O/c1-20(2,3)13-6-4-7-14(10-13)24-19-22-12-17(21)18(25-19)23-15-8-5-9-16(26)11-15/h4-12,26H,1-3H3,(H2,22,23,24,25)
InChIKeyKSUDYWMVJGBHHO-UHFFFAOYSA-N
XLogP5.11
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol (CID 22060546) is 3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol is CC(C)(C)c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1.
What is the InChIKey of 3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol?
The InChIKey is KSUDYWMVJGBHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O/c1-20(2,3)13-6-4-7-14(10-13)24-19-22-12-17(21)18(25-19)23-15-8-5-9-16(26)11-15/h4-12,26H,1-3H3,(H2,22,23,24,25).
What are the key properties of 3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol?
3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol has a molecular weight of 352.41 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-tert-butylanilino)-5-fluoropyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 22060546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).