1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

C15H21F3N4O — CID 159598278

IUPAC1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)c(C(C)C)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H21F3N4O/c1-9(2)12-10(3)19-14(20-13(12)15(16,17)18)22-7-5-21(6-8-22)11(4)23/h9H,5-8H2,1-4H3
InChIKeyKQBOXWRKLWWFBL-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.60
Rot. Bonds2

About 1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 159598278) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID159598278
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)c(C(C)C)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H21F3N4O/c1-9(2)12-10(3)19-14(20-13(12)15(16,17)18)22-7-5-21(6-8-22)11(4)23/h9H,5-8H2,1-4H3
InChIKeyKQBOXWRKLWWFBL-UHFFFAOYSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(diethylamino)propan-1-one
CID 56870569
2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 68981537
(5R)-5-methyl-1-[4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one
CID 70322819
1-[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3,3,3-trifluoropropan-1-one
CID 89752489
2-[(3,3-Difluoropyrrolidin-1-yl)methyl]-4,6-dimethyl-5-propan-2-ylpyrimidine
CID 117884249
1-[4-[5-Propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 130210298
1-[4-[4-(1,1-Difluoroethyl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 153293101
1-[4-[5-Ethyl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 155198526
1-[4-[4-(1,1-Difluoroethyl)-5-propan-2-ylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 155627633
2-Methyl-4-pyrrolidin-1-yl-7-(4,4,4-trifluorobutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 56864026
2-(Dimethylamino)-1-[4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 70787567
5-Ethyl-4-methyl-6-[4-(trifluoroacetyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
CID 72882711

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 159598278) is 1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(C)c(C(C)C)c(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is KQBOXWRKLWWFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-9(2)12-10(3)19-14(20-13(12)15(16,17)18)22-7-5-21(6-8-22)11(4)23/h9H,5-8H2,1-4H3.
What are the key properties of 1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 330.35 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-5-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159598278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).