(4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone

C18H20F3N5O — CID 109302632

IUPAC(4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
SMILESCCN1CCN(C(=O)c2ccnc(Nc3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C18H20F3N5O/c1-2-25-9-11-26(12-10-25)16(27)15-7-8-22-17(24-15)23-14-6-4-3-5-13(14)18(19,20)21/h3-8H,2,9-12H2,1H3,(H,22,23,24)
InChIKeyNXPFYRRIVQBEIW-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.02
Rot. Bonds4

About (4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone

(4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone (PubChem CID 109302632) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
PubChem CID109302632
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name(4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
SMILESCCN1CCN(C(=O)c2ccnc(Nc3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C18H20F3N5O/c1-2-25-9-11-26(12-10-25)16(27)15-7-8-22-17(24-15)23-14-6-4-3-5-13(14)18(19,20)21/h3-8H,2,9-12H2,1H3,(H,22,23,24)
InChIKeyNXPFYRRIVQBEIW-UHFFFAOYSA-N
XLogP3.02
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109297787
(3-methylpiperidin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109312815
[2-(butan-2-ylamino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109297095
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302276
[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302591
(4-ethylpiperazin-1-yl)-[2-(4-methylanilino)pyrimidin-4-yl]methanone
CID 109302586
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302620
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302672
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109309526
[2-(cyclopropylamino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109295535
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299223
[2-[4-(dimethylamino)anilino]pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302642

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone (CID 109302632) is (4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone is CCN1CCN(C(=O)c2ccnc(Nc3ccccc3C(F)(F)F)n2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
The InChIKey is NXPFYRRIVQBEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-2-25-9-11-26(12-10-25)16(27)15-7-8-22-17(24-15)23-14-6-4-3-5-13(14)18(19,20)21/h3-8H,2,9-12H2,1H3,(H,22,23,24).
What are the key properties of (4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone?
(4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone has a molecular weight of 379.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 109302632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).