(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde

C12H15F3N4O2 — CID 134279156

IUPAC(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde
SMILESCc1nc(N2CCN(C=O)C[C@H](C)O2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N4O2/c1-8-6-18(7-20)3-4-19(21-8)11-5-10(12(13,14)15)16-9(2)17-11/h5,7-8H,3-4,6H2,1-2H3/t8-/m0/s1
InChIKeyLOBYCQONJITALC-QMMMGPOBSA-N
MW304.27 g/mol
LogP1.40
Rot. Bonds2

About (7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde

(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde (PubChem CID 134279156) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is (7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde.

Molecular Properties

Compound Name(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde
PubChem CID134279156
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde
SMILESCc1nc(N2CCN(C=O)C[C@H](C)O2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N4O2/c1-8-6-18(7-20)3-4-19(21-8)11-5-10(12(13,14)15)16-9(2)17-11/h5,7-8H,3-4,6H2,1-2H3/t8-/m0/s1
InChIKeyLOBYCQONJITALC-QMMMGPOBSA-N
XLogP1.40
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrochloride
CID 134279321
(7S)-2-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde
CID 134279360
2-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane;dihydrobromide
CID 134279369
2-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane
CID 134279370
(7S)-7-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde
CID 134279407
4-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 153884632
(7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde
CID 155071283
Tert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
CID 78901362
4-[2-Amino-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887906
4-[2-Chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102891489
1-[4-[2-Chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 114562457
1-[4-[2-Amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 114564644

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde?
The IUPAC name of (7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde (CID 134279156) is (7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde.
What is the SMILES notation for (7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde?
The canonical SMILES for (7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde is Cc1nc(N2CCN(C=O)C[C@H](C)O2)cc(C(F)(F)F)n1.
What is the InChIKey of (7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde?
The InChIKey is LOBYCQONJITALC-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-8-6-18(7-20)3-4-19(21-8)11-5-10(12(13,14)15)16-9(2)17-11/h5,7-8H,3-4,6H2,1-2H3/t8-/m0/s1.
What are the key properties of (7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde?
(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde has a molecular weight of 304.27 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde is sourced from PubChem (CID 134279156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).