[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol

C21H20F3N3O3 — CID 67962810

IUPAC[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol
SMILESCOc1nc(NCCc2ccc(OC(F)(F)F)cc2)cc(-c2cccc(CO)c2)n1
InChIInChI=1S/C21H20F3N3O3/c1-29-20-26-18(16-4-2-3-15(11-16)13-28)12-19(27-20)25-10-9-14-5-7-17(8-6-14)30-21(22,23)24/h2-8,11-12,28H,9-10,13H2,1H3,(H,25,26,27)
InChIKeyDNDIFWGCMQXWST-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.20
Rot. Bonds8

About [3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol

[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol (PubChem CID 67962810) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is [3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol
PubChem CID67962810
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol
SMILESCOc1nc(NCCc2ccc(OC(F)(F)F)cc2)cc(-c2cccc(CO)c2)n1
InChIInChI=1S/C21H20F3N3O3/c1-29-20-26-18(16-4-2-3-15(11-16)13-28)12-19(27-20)25-10-9-14-5-7-17(8-6-14)30-21(22,23)24/h2-8,11-12,28H,9-10,13H2,1H3,(H,25,26,27)
InChIKeyDNDIFWGCMQXWST-UHFFFAOYSA-N
XLogP4.20
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol?
The IUPAC name of [3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol (CID 67962810) is [3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol.
What is the SMILES notation for [3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol?
The canonical SMILES for [3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol is COc1nc(NCCc2ccc(OC(F)(F)F)cc2)cc(-c2cccc(CO)c2)n1.
What is the InChIKey of [3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol?
The InChIKey is DNDIFWGCMQXWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-29-20-26-18(16-4-2-3-15(11-16)13-28)12-19(27-20)25-10-9-14-5-7-17(8-6-14)30-21(22,23)24/h2-8,11-12,28H,9-10,13H2,1H3,(H,25,26,27).
What are the key properties of [3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol?
[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol has a molecular weight of 419.40 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol is sourced from PubChem (CID 67962810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).