3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol

C16H25F3N4O — CID 18408602

IUPAC3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
SMILESCC(C)(C)c1nc(N2CCN(CCCO)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H25F3N4O/c1-15(2,3)14-20-12(16(17,18)19)11-13(21-14)23-8-6-22(7-9-23)5-4-10-24/h11,24H,4-10H2,1-3H3
InChIKeyMVKQIWHQCJSJLY-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.30
Rot. Bonds4

About 3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol

3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol (PubChem CID 18408602) has the molecular formula C16H25F3N4O and a molecular weight of 346.40 g/mol. Its IUPAC name is 3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
PubChem CID18408602
Molecular FormulaC16H25F3N4O
Molecular Weight346.40 g/mol
Exact Mass346.20
IUPAC Name3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
SMILESCC(C)(C)c1nc(N2CCN(CCCO)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H25F3N4O/c1-15(2,3)14-20-12(16(17,18)19)11-13(21-14)23-8-6-22(7-9-23)5-4-10-24/h11,24H,4-10H2,1-3H3
InChIKeyMVKQIWHQCJSJLY-UHFFFAOYSA-N
XLogP2.30
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol (CID 18408602) is 3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol is CC(C)(C)c1nc(N2CCN(CCCO)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?
The InChIKey is MVKQIWHQCJSJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O/c1-15(2,3)14-20-12(16(17,18)19)11-13(21-14)23-8-6-22(7-9-23)5-4-10-24/h11,24H,4-10H2,1-3H3.
What are the key properties of 3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol?
3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol has a molecular weight of 346.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 18408602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).