1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol

C20H21F3N6O2 — CID 118883918

IUPAC1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NCC(F)(F)F)cc(-c3cncnc3)n2)c1
InChIInChI=1S/C20H21F3N6O2/c1-24-9-15(30)10-31-16-4-2-3-13(5-16)19-28-17(14-7-25-12-26-8-14)6-18(29-19)27-11-20(21,22)23/h2-8,12,15,24,30H,9-11H2,1H3,(H,27,28,29)
InChIKeyNVRXKAWAKIJSDK-UHFFFAOYSA-N
MW434.42 g/mol
LogP2.53
Rot. Bonds9

About 1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118883918) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118883918
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NCC(F)(F)F)cc(-c3cncnc3)n2)c1
InChIInChI=1S/C20H21F3N6O2/c1-24-9-15(30)10-31-16-4-2-3-13(5-16)19-28-17(14-7-25-12-26-8-14)6-18(29-19)27-11-20(21,22)23/h2-8,12,15,24,30H,9-11H2,1H3,(H,27,28,29)
InChIKeyNVRXKAWAKIJSDK-UHFFFAOYSA-N
XLogP2.53
TPSA105.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118883918) is 1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(NCC(F)(F)F)cc(-c3cncnc3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is NVRXKAWAKIJSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-24-9-15(30)10-31-16-4-2-3-13(5-16)19-28-17(14-7-25-12-26-8-14)6-18(29-19)27-11-20(21,22)23/h2-8,12,15,24,30H,9-11H2,1H3,(H,27,28,29).
What are the key properties of 1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 434.42 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-pyrimidin-5-yl-6-(2,2,2-trifluoroethylamino)pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118883918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).