6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one

C19H25F3N6O — CID 126914010

IUPAC6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(c3nccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C19H25F3N6O/c1-18(2,3)14-4-5-16(29)28(25-14)13-10-26-8-11-27(12-9-26)17-23-7-6-15(24-17)19(20,21)22/h4-7H,8-13H2,1-3H3
InChIKeyYYJJPJYKOMGSSL-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.17
Rot. Bonds4

About 6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one

6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one (PubChem CID 126914010) has the molecular formula C19H25F3N6O and a molecular weight of 410.44 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one
PubChem CID126914010
Molecular FormulaC19H25F3N6O
Molecular Weight410.44 g/mol
Exact Mass410.20
IUPAC Name6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(c3nccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C19H25F3N6O/c1-18(2,3)14-4-5-16(29)28(25-14)13-10-26-8-11-27(12-9-26)17-23-7-6-15(24-17)19(20,21)22/h4-7H,8-13H2,1-3H3
InChIKeyYYJJPJYKOMGSSL-UHFFFAOYSA-N
XLogP2.17
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one (CID 126914010) is 6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CCN2CCN(c3nccc(C(F)(F)F)n3)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one?
The InChIKey is YYJJPJYKOMGSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O/c1-18(2,3)14-4-5-16(29)28(25-14)13-10-26-8-11-27(12-9-26)17-23-7-6-15(24-17)19(20,21)22/h4-7H,8-13H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one?
6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one has a molecular weight of 410.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 126914010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).