[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

C19H17F3N6O — CID 122338546

IUPAC[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCc1nc(N2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)cc(-n2ccnc2)n1
InChIInChI=1S/C19H17F3N6O/c1-12-24-15(10-16(25-12)28-5-4-23-11-28)26-6-8-27(9-7-26)19(29)13-2-3-14(20)18(22)17(13)21/h2-5,10-11H,6-9H2,1H3
InChIKeyNQLRZCLRDXSSHG-UHFFFAOYSA-N
MW402.38 g/mol
LogP2.35
Rot. Bonds3

About [4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 122338546) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is [4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID122338546
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCc1nc(N2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)cc(-n2ccnc2)n1
InChIInChI=1S/C19H17F3N6O/c1-12-24-15(10-16(25-12)28-5-4-23-11-28)26-6-8-27(9-7-26)19(29)13-2-3-14(20)18(22)17(13)21/h2-5,10-11H,6-9H2,1H3
InChIKeyNQLRZCLRDXSSHG-UHFFFAOYSA-N
XLogP2.35
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-4-pyridinyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338611
(4-chlorophenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699121
(2,5-dimethylphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699268
(2-bromophenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 121073773
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122338036
(3-fluorophenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700227
2-(2-fluorophenyl)-1-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122338526
(2,3-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699279
[4-(dimethylamino)phenyl]-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338510
N-(3-fluoro-4-methylphenyl)-4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47000911
[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 122338506
6-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]-2-methylpyridazin-3-one
CID 122338462

Frequently Asked Questions

What is the IUPAC name of [4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 122338546) is [4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is Cc1nc(N2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)cc(-n2ccnc2)n1.
What is the InChIKey of [4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is NQLRZCLRDXSSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O/c1-12-24-15(10-16(25-12)28-5-4-23-11-28)26-6-8-27(9-7-26)19(29)13-2-3-14(20)18(22)17(13)21/h2-5,10-11H,6-9H2,1H3.
What are the key properties of [4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 402.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 122338546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).