5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C17H19F3N4O — CID 135996414

IUPAC5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1c(C(F)(F)F)nc(-c2ccc(CN3CCNCC3)cc2)[nH]c1=O
InChIInChI=1S/C17H19F3N4O/c1-11-14(17(18,19)20)22-15(23-16(11)25)13-4-2-12(3-5-13)10-24-8-6-21-7-9-24/h2-5,21H,6-10H2,1H3,(H,22,23,25)
InChIKeyAKJLUJSURYTVHF-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.17
Rot. Bonds3

About 5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135996414) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is 5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135996414
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1c(C(F)(F)F)nc(-c2ccc(CN3CCNCC3)cc2)[nH]c1=O
InChIInChI=1S/C17H19F3N4O/c1-11-14(17(18,19)20)22-15(23-16(11)25)13-4-2-12(3-5-13)10-24-8-6-21-7-9-24/h2-5,21H,6-10H2,1H3,(H,22,23,25)
InChIKeyAKJLUJSURYTVHF-UHFFFAOYSA-N
XLogP2.17
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135996414) is 5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1c(C(F)(F)F)nc(-c2ccc(CN3CCNCC3)cc2)[nH]c1=O.
What is the InChIKey of 5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is AKJLUJSURYTVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-11-14(17(18,19)20)22-15(23-16(11)25)13-4-2-12(3-5-13)10-24-8-6-21-7-9-24/h2-5,21H,6-10H2,1H3,(H,22,23,25).
What are the key properties of 5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 352.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135996414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).