(5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone

C21H18ClF3N6O2 — CID 134279383

IUPAC(5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone
SMILESCc1nc(N2CCN(C(=O)c3cc(Cl)ccc3-c3ncccn3)CCO2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H18ClF3N6O2/c1-13-28-17(21(23,24)25)12-18(29-13)31-8-7-30(9-10-33-31)20(32)16-11-14(22)3-4-15(16)19-26-5-2-6-27-19/h2-6,11-12H,7-10H2,1H3
InChIKeyPURGGQFWWBGLTC-UHFFFAOYSA-N
MW478.86 g/mol
LogP3.81
Rot. Bonds3

About (5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone

(5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone (PubChem CID 134279383) has the molecular formula C21H18ClF3N6O2 and a molecular weight of 478.86 g/mol. Its IUPAC name is (5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone
PubChem CID134279383
Molecular FormulaC21H18ClF3N6O2
Molecular Weight478.86 g/mol
Exact Mass478.11
IUPAC Name(5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone
SMILESCc1nc(N2CCN(C(=O)c3cc(Cl)ccc3-c3ncccn3)CCO2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H18ClF3N6O2/c1-13-28-17(21(23,24)25)12-18(29-13)31-8-7-30(9-10-33-31)20(32)16-11-14(22)3-4-15(16)19-26-5-2-6-27-19/h2-6,11-12H,7-10H2,1H3
InChIKeyPURGGQFWWBGLTC-UHFFFAOYSA-N
XLogP3.81
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-(2-iodophenyl)methanone
CID 134279332
(2-bromophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631610
[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(5-fluoro-1,3-thiazol-2-yl)phenyl]methanone
CID 134279428
furan-3-yl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631637
[(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 134279232
[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 146078192
[(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
CID 134279227
[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 91631599
[2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 52917752
[2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[5-fluoro-2-(3H-pyridazin-2-yl)phenyl]methanone
CID 134287065
(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56527948
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 46479086

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone?
The IUPAC name of (5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone (CID 134279383) is (5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone.
What is the SMILES notation for (5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone?
The canonical SMILES for (5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone is Cc1nc(N2CCN(C(=O)c3cc(Cl)ccc3-c3ncccn3)CCO2)cc(C(F)(F)F)n1.
What is the InChIKey of (5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone?
The InChIKey is PURGGQFWWBGLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O2/c1-13-28-17(21(23,24)25)12-18(29-13)31-8-7-30(9-10-33-31)20(32)16-11-14(22)3-4-15(16)19-26-5-2-6-27-19/h2-6,11-12H,7-10H2,1H3.
What are the key properties of (5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone?
(5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone has a molecular weight of 478.86 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyrimidin-2-ylphenyl)-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepan-5-yl]methanone is sourced from PubChem (CID 134279383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).