2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine

C22H22FN7O2 — CID 53477320

IUPAC2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
SMILESCCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(F)c(C)c4C)n[nH]3)cc2)n1
InChIInChI=1S/C22H22FN7O2/c1-4-31-22-26-18(24)11-19(27-22)32-15-7-5-14(6-8-15)20-28-21(30-29-20)25-17-10-9-16(23)12(2)13(17)3/h5-11H,4H2,1-3H3,(H2,24,26,27)(H2,25,28,29,30)
InChIKeyVSDOCFCNYCYBET-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.53
Rot. Bonds7

About 2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine

2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine (PubChem CID 53477320) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
PubChem CID53477320
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
SMILESCCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(F)c(C)c4C)n[nH]3)cc2)n1
InChIInChI=1S/C22H22FN7O2/c1-4-31-22-26-18(24)11-19(27-22)32-15-7-5-14(6-8-15)20-28-21(30-29-20)25-17-10-9-16(23)12(2)13(17)3/h5-11H,4H2,1-3H3,(H2,24,26,27)(H2,25,28,29,30)
InChIKeyVSDOCFCNYCYBET-UHFFFAOYSA-N
XLogP4.53
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine?
The IUPAC name of 2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine (CID 53477320) is 2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine.
What is the SMILES notation for 2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine?
The canonical SMILES for 2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine is CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(F)c(C)c4C)n[nH]3)cc2)n1.
What is the InChIKey of 2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine?
The InChIKey is VSDOCFCNYCYBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-4-31-22-26-18(24)11-19(27-22)32-15-7-5-14(6-8-15)20-28-21(30-29-20)25-17-10-9-16(23)12(2)13(17)3/h5-11H,4H2,1-3H3,(H2,24,26,27)(H2,25,28,29,30).
What are the key properties of 2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine?
2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine has a molecular weight of 435.46 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[4-[3-(4-fluoro-2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine is sourced from PubChem (CID 53477320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).