[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C19H22F3N5O — CID 122350997

IUPAC[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCCNc1nc(C)cc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C19H22F3N5O/c1-3-23-18-24-13(2)11-16(25-18)26-7-9-27(10-8-26)17(28)14-5-4-6-15(12-14)19(20,21)22/h4-6,11-12H,3,7-10H2,1-2H3,(H,23,24,25)
InChIKeyIDYALSQOBIVYOL-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.20
Rot. Bonds4

About [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 122350997) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID122350997
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCCNc1nc(C)cc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C19H22F3N5O/c1-3-23-18-24-13(2)11-16(25-18)26-7-9-27(10-8-26)17(28)14-5-4-6-15(12-14)19(20,21)22/h4-6,11-12H,3,7-10H2,1-2H3,(H,23,24,25)
InChIKeyIDYALSQOBIVYOL-UHFFFAOYSA-N
XLogP3.20
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 122350997) is [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is CCNc1nc(C)cc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is IDYALSQOBIVYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-3-23-18-24-13(2)11-16(25-18)26-7-9-27(10-8-26)17(28)14-5-4-6-15(12-14)19(20,21)22/h4-6,11-12H,3,7-10H2,1-2H3,(H,23,24,25).
What are the key properties of [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 393.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 122350997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).