[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone

C17H21F3N6O2 — CID 164552912

IUPAC[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone
SMILESCc1nc(C(=O)N2CCOCC2C(F)(F)F)nc(NCCc2cn[nH]c2)c1C
InChIInChI=1S/C17H21F3N6O2/c1-10-11(2)24-15(25-14(10)21-4-3-12-7-22-23-8-12)16(27)26-5-6-28-9-13(26)17(18,19)20/h7-8,13H,3-6,9H2,1-2H3,(H,22,23)(H,21,24,25)
InChIKeyDWDCOAFBHUCGER-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.87
Rot. Bonds5

About [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone

[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone (PubChem CID 164552912) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone
PubChem CID164552912
Molecular FormulaC17H21F3N6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone
SMILESCc1nc(C(=O)N2CCOCC2C(F)(F)F)nc(NCCc2cn[nH]c2)c1C
InChIInChI=1S/C17H21F3N6O2/c1-10-11(2)24-15(25-14(10)21-4-3-12-7-22-23-8-12)16(27)26-5-6-28-9-13(26)17(18,19)20/h7-8,13H,3-6,9H2,1-2H3,(H,22,23)(H,21,24,25)
InChIKeyDWDCOAFBHUCGER-UHFFFAOYSA-N
XLogP1.87
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone?
The IUPAC name of [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone (CID 164552912) is [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone.
What is the SMILES notation for [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone?
The canonical SMILES for [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone is Cc1nc(C(=O)N2CCOCC2C(F)(F)F)nc(NCCc2cn[nH]c2)c1C.
What is the InChIKey of [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone?
The InChIKey is DWDCOAFBHUCGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O2/c1-10-11(2)24-15(25-14(10)21-4-3-12-7-22-23-8-12)16(27)26-5-6-28-9-13(26)17(18,19)20/h7-8,13H,3-6,9H2,1-2H3,(H,22,23)(H,21,24,25).
What are the key properties of [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone?
[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone has a molecular weight of 398.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 164552912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).