[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

C18H23F3N6O2 — CID 56652073

IUPAC[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCC(C)COc1cc(N2CCN(C(=O)c3cc(C(F)(F)F)n(C)n3)CC2)ncn1
InChIInChI=1S/C18H23F3N6O2/c1-12(2)10-29-16-9-15(22-11-23-16)26-4-6-27(7-5-26)17(28)13-8-14(18(19,20)21)25(3)24-13/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyJOEOSUROEVOITP-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.23
Rot. Bonds5

About [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (PubChem CID 56652073) has the molecular formula C18H23F3N6O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
PubChem CID56652073
Molecular FormulaC18H23F3N6O2
Molecular Weight412.42 g/mol
Exact Mass412.18
IUPAC Name[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCC(C)COc1cc(N2CCN(C(=O)c3cc(C(F)(F)F)n(C)n3)CC2)ncn1
InChIInChI=1S/C18H23F3N6O2/c1-12(2)10-29-16-9-15(22-11-23-16)26-4-6-27(7-5-26)17(28)13-8-14(18(19,20)21)25(3)24-13/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyJOEOSUROEVOITP-UHFFFAOYSA-N
XLogP2.23
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (CID 56652073) is [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is CC(C)COc1cc(N2CCN(C(=O)c3cc(C(F)(F)F)n(C)n3)CC2)ncn1.
What is the InChIKey of [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is JOEOSUROEVOITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2/c1-12(2)10-29-16-9-15(22-11-23-16)26-4-6-27(7-5-26)17(28)13-8-14(18(19,20)21)25(3)24-13/h8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 412.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 56652073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).